4-Methyl-2-nitrophenol C7H7NO3 structure

C7H7NO3 structure
Molecular Formula C7H7NO3
Average mass 153.135 Da
Density 1.3±0.1 g/cm3
Boiling Point 231.1±0.0 °C at 760 mmHg
Flash Point 108.3±0.0 °C
Molar Refractivity 39.5±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 54.7±3.0 dyne/cm
Molar Volume 116.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      21-36/37/38 Alfa Aesar A12009
      26-36/37 Alfa Aesar A12009
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12009
      GHS07 Biosynth W-108517
      H312-H315-H319-H335 Alfa Aesar A12009
      H315; H319; H335 Biosynth W-108517
      P261; P305+P351+P338 Biosynth W-108517
      P280h-P305+P351+P338 Alfa Aesar A12009
      Toxic/Irritant/Store under Argon SynQuest 4754-1-X6, 63271
      Warning Alfa Aesar A12009
      Warning Biosynth W-108517
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A12009
  • Gas Chromatography
    • Retention Index (Kovats):

      1410 (estimated with error: 89) NIST Spectra mainlib_230015, replib_27752, replib_164792
      1236.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 119335; 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
      1241.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 119335; 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 (Normal Alkane):

      1914 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 119335; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri
      1919 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 119335; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri
      1922 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 119335; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri
    • Retention Index (Linear):

      1249.8 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 119335; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 231.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 108.3±0.0 °C
Index of Refraction: 1.597
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.47
ACD/KOC (pH 5.5): 400.28
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 16.28
ACD/KOC (pH 7.4): 213.87
Polar Surface Area: 66 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 116.0±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) = 2.46
 Log Kow (Exper. database match) = 2.37
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 83.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00182 (Modified Grain method)
 MP (exp database): 36.5 deg C
 BP (exp database): 125 @ 22 mm Hg deg C
 VP (exp database): 7.80E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.101 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 695.4
 log Kow used: 2.37 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 633 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 562.15 mg/L
 Wat Sol (Exper. database match) = 633.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.72E-006 atm-m3/mole
 Group Method: 5.87E-009 atm-m3/mole
 Exper Database: 1.48E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.274E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.37 (exp database)
 Log Kaw used: -3.218 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.588
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5401
 Biowin2 (Non-Linear Model) : 0.4529
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6727 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4896 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1993
 Biowin6 (MITI Non-Linear Model): 0.0414
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0447
 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): 13.5 Pa (0.101 mm Hg)
 Log Koa (Koawin est ): 5.588
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.23E-007 
 Octanol/air (Koa) model: 9.51E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.05E-006 
 Mackay model : 1.78E-005 
 Octanol/air (Koa) model: 7.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.3820 E-12 cm3/molecule-sec
 Half-Life = 1.987 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.848 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 511
 Log Koc: 2.708 

 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 = 1.125 (BCF = 13.33)
 log Kow used: 2.37 (expkow database)

 Volatilization from Water:
 Henry LC: 1.48E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 50.22 hours (2.092 days)
 Half-Life from Model Lake : 651.6 hours (27.15 days)

 Removal In Wastewater Treatment:
 Total removal: 3.57 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.66 percent
 Total to Air: 0.81 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.78 47.7 1000 
 Water 24.2 900 1000 
 Soil 73.9 1.8e+003 1000 
 Sediment 0.158 8.1e+003 0 
 Persistence Time: 870 hr




 

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