4-Nitrophenol C6H5NO3 structure

C6H5NO3 structure
Molecular Formula C6H5NO3
Average mass 139.109 Da
Density 1.4±0.1 g/cm3
Boiling Point 279.0±0.0 °C at 760 mmHg
Flash Point 141.9±11.6 °C
Molar Refractivity 34.7±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 60.2±3.0 dyne/cm
Molar Volume 99.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30729]
      Yellow to tan crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases, organics, combustible material, reducing agents. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 202 mg kg-1, IPR-MUS LD50 75 mg kg-1, UNR-MAM LD50 175 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-30729]
      20/21/22-33 Alfa Aesar A14376
      20/21/36/37/39 Novochemy
      [NC-30729]
      28 Alfa Aesar A14376
      6.1 Alfa Aesar A14376
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14376
      GHS07; GHS08 Biosynth N-3600
      GHS07; GHS09 Novochemy
      [NC-30729]
      H302; H314; H332; H373 Biosynth N-3600
      H332; H403 Novochemy
      [NC-30729]
      H373-H302-H312-H332 Alfa Aesar A14376
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30729]
      P260-P261-P280-P304+P340-P301+P312-P501a Alfa Aesar A14376
      P261; P280; P312 Biosynth N-3600
      R52/53 Novochemy
      [NC-30729]
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14376
      Warning Biosynth N-3600
      Warning Novochemy
      [NC-30729]
  • Gas Chromatography
    • Retention Index (Kovats):

      1297 (estimated with error: 89) NIST Spectra mainlib_229414, replib_52418, replib_290693
      1530 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 100027; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1588 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.0 m; Column type: Packed; Start T: 150 C; CAS no: 100027; Active phase: E-301; Carrier gas: He; Data type: Kovats RI; Authors: Verevkin, S.P.; Belen’kaya, R.S.; Rozhnov, A.M.; Matyushina, V.P., Investigation of the chromatographic behaviour of alkylnitrophenols, Zh. Anal. Khim., 45, 1990, 1786-1790.) NIST Spectra nist ri
      1562 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 100027; Active phase: SE-30; Data type: Kovats RI; Authors: Mitchell, P.T.; Vernon, F., Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives, J. Chromatogr., 65, 1972, 487-491.) NIST Spectra nist ri
      1544.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 100027; Active phase: HP-5; Data type: Kovats RI; Authors: Van Durme, J.; Dewulf, J.; Sysmans, W.; Leys, C.; Van Langenhove, H., Abatement and degradation pathways of toluene in indoor air by positive corona discharge, Chemosphere, 68, 2007, 1821-1829.) NIST Spectra nist ri
    • Retention Index (Lee):

      260.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 100027; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      262.33 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 100027; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1529.1 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60(1)-15^ -; 140-25^ -; 280(4); CAS no: 100027; Active phase: HP-1; Carrier gas: He; Phase thickness: 25 um; Data type: Normal alkane RI; Authors: Amijee, M.; Cheung, J.; Wells, R.J., Direct on-column derivatisation in gas chromatography. III. On-column benzylation reagents and the development of 3,5-bis(trifluoromethyl)benzyl-dimethylphenylammonium fluoride, an efficient new on-column derivatisation reagent, J. Chromatogr. A, 738, 1996, 57-72.) NIST Spectra nist ri
      1573.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 100027; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1535 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 100027; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marriott, P.J.; Kinghorn, R.M.; Ong, R.; Morrison, P.; Haglund, P.; Harju, M., Comparison of thermal sweeper and cryogenic modulator technology for comprehensive gas chromatography, J. Hi. Res. Chromatogr., 23(3), 2000, 253-258.) NIST Spectra nist ri
      1557 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 100027; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1546 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 100027; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      1527.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 250 C; CAS no: 100027; Active phase: OV-101; Data type: Linear RI; Authors: Ferchichi, L.; Messadi, D., Simulations de la retention et de l’effecacite de colonne en chromatographie en phase gazeuse a temperature programmee: theorie et application, Analusis, 22, 1994, 392-399.) NIST Spectra nist ri
      1546.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 100027; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1539 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 100027; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 279.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 141.9±11.6 °C
Index of Refraction: 1.612
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.45
ACD/KOC (pH 5.5): 198.24
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 4.69
ACD/KOC (pH 7.4): 81.18
Polar Surface Area: 66 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 99.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.91
 Log Kow (Exper. database match) = 1.91
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 261.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00029 (Modified Grain method)
 MP (exp database): 113.8 deg C
 BP (exp database): 279 deg C
 VP (exp database): 9.79E-05 mm Hg at 20 deg C
 Subcooled liquid VP: 0.00074 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7507
 log Kow used: 1.91 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.16e+004 mg/L (20 deg C)
 Exper. Ref: SCHWARZENBACH,RP ET AL (1988)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27259 mg/L
 Wat Sol (Exper. database match) = 11600.00
 Exper. Ref: SCHWARZENBACH,RP ET AL (1988)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.21E-009 atm-m3/mole
 Group Method: 5.48E-009 atm-m3/mole
 Exper Database: 4.15E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.071E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.91 (exp database)
 Log Kaw used: -7.770 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.680
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4921
 Biowin2 (Non-Linear Model) : 0.3620
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7785 (weeks )
 Biowin4 (Primary Survey Model) : 3.5783 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2078
 Biowin6 (MITI Non-Linear Model): 0.0509
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3210
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0987 Pa (0.00074 mm Hg)
 Log Koa (Koawin est ): 9.680
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.04E-005 
 Octanol/air (Koa) model: 0.00117 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0011 
 Mackay model : 0.00243 
 Octanol/air (Koa) model: 0.0859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3052 E-12 cm3/molecule-sec
 Half-Life = 2.484 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.813 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00176 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 309
 Log Koc: 2.490 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.771 (BCF = 5.898)
 log Kow used: 1.91 (expkow database)

 Volatilization from Water:
 Henry LC: 4.15E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.664E+006 hours (6.933E+004 days)
 Half-Life from Model Lake : 1.815E+007 hours (7.564E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.17 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.08 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00808 59.6 1000 
 Water 23.8 360 1000 
 Soil 76.1 720 1000 
 Sediment 0.0767 3.24e+003 0 
 Persistence Time: 699 hr




 

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