4-NITROPHENETOL C8H9NO3 structure

C8H9NO3 structure
Molecular Formula C8H9NO3
Average mass 167.162 Da
Density 1.2±0.1 g/cm3
Boiling Point 283.0±0.0 °C at 760 mmHg
Flash Point 134.1±21.8 °C
Molar Refractivity 44.1±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 41.2±3.0 dyne/cm
Molar Volume 141.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3300 mg kg-1, SKN-RBT LD50 > 7940 mg kg-1, SKN-RAT LD50 > 16000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Irritant SynQuest 4654-1-70
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1364 (estimated with error: 89) NIST Spectra mainlib_228543, replib_6394
    • Retention Index (Normal Alkane):

      1442.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.82 m; Column type: Packed; CAS no: 100298; Active phase: SP-2100; Carrier gas: N2; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Faas, L.F.; Moore, J.C., Determination of Pentachlorophenol in Marine Biota and Sea Water by Gas-Liquid Chromatography and High-Pressure Liquid Chromatography, J. Agric. Food Chem., 27(3), 1979, 554-557.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 283.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 134.1±21.8 °C
Index of Refraction: 1.535
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.47
ACD/KOC (pH 5.5): 401.59
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.47
ACD/KOC (pH 7.4): 401.59
Polar Surface Area: 55 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 141.8±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) = 2.38
 Log Kow (Exper. database match) = 2.53
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 262.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 63.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00226 (Modified Grain method)
 MP (exp database): 60 deg C
 BP (exp database): 283 deg C
 Subcooled liquid VP: 0.00479 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 178.5
 log Kow used: 2.53 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 157.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.67E-006 atm-m3/mole
 Group Method: 4.88E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.785E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (exp database)
 Log Kaw used: -4.166 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.696
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4948
 Biowin2 (Non-Linear Model) : 0.5926
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6020 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5753 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3052
 Biowin6 (MITI Non-Linear Model): 0.0793
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3647
 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): 0.639 Pa (0.00479 mm Hg)
 Log Koa (Koawin est ): 6.696
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.7E-006 
 Octanol/air (Koa) model: 1.22E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00017 
 Mackay model : 0.000376 
 Octanol/air (Koa) model: 9.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.8610 E-12 cm3/molecule-sec
 Half-Life = 1.207 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.485 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000273 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 250.5
 Log Koc: 2.399 

 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 = 1.248 (BCF = 17.71)
 log Kow used: 2.53 (expkow database)

 Volatilization from Water:
 Henry LC: 4.88E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 16.83 hours
 Half-Life from Model Lake : 292 hours (12.17 days)

 Removal In Wastewater Treatment:
 Total removal: 5.65 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.03 percent
 Total to Air: 2.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.58 29 1000 
 Water 21.1 900 1000 
 Soil 77.1 1.8e+003 1000 
 Sediment 0.183 8.1e+003 0 
 Persistence Time: 830 hr




 

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