(2-Nitrophenyl)methanol C7H7NO3 structure

Flashcard maker : Lily Taylor

C7H7NO3 structure
Molecular Formula C7H7NO3
Average mass 153.135 Da
Density 1.3±0.1 g/cm3
Boiling Point 270.0±0.0 °C at 760 mmHg
Flash Point 131.1±8.8 °C
Molar Refractivity 39.3±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 57.0±3.0 dyne/cm
Molar Volume 115.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      69-74 °C SynQuest
      74 °C TCI N0179
      70-74 °C Alfa Aesar
      70-73 °C Merck Millipore 3571, 820888
      74 °C Jean-Claude Bradley Open Melting Point Dataset 19255
      72 °C Jean-Claude Bradley Open Melting Point Dataset 13997, 2980
      69-74 °C Matrix Scientific
      70-74 °C Alfa Aesar A15496
      69-74 °C Matrix Scientific 075421
      69-74 °C SynQuest 63270, 4754-1-X5
      69-72 °C LabNetwork LN00174025
      69-72 °C Indofine
    • Experimental Boiling Point:

      270 °C Alfa Aesar
      270 °C Alfa Aesar A15496
      270 °C SynQuest 63270, 4754-1-X5
      270 °C LabNetwork LN00174025
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      69-72 °C J&K Scientific 123801
      74 °C TCI
      74 °C TCI N0179
  • Miscellaneous
    • Appearance:

      Off white powder Novochemy
      off-white powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      26-37 Alfa Aesar A15496
      26-37-60 Alfa Aesar A15496
      36/37/38 Alfa Aesar A15496
      36/37/38 Novochemy
      GHS07; GHS09 Novochemy
      H315-H319-H335 Alfa Aesar A15496
      H332; H403 Novochemy
      Harmful/Irritant SynQuest 4754-1-X5, 63270
      IRRITANT-HARMFUL Matrix Scientific 075421
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15496
      P309+P311; P211; P242 Novochemy
      R52/53 Novochemy
      Warning Alfa Aesar A15496
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15496
  • Gas Chromatography
    • Retention Index (Kovats):

      1432 (estimated with error: 89) NIST Spectra mainlib_231436, replib_4998, replib_365038

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

Density: 1.3±0.1 g/cm3
Boiling Point: 270.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 131.1±8.8 °C
Index of Refraction: 1.598
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.08
ACD/KOC (pH 5.5): 95.16
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.08
ACD/KOC (pH 7.4): 95.16
Polar Surface Area: 66 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 115.1±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) = 0.89
 Log Kow (Exper. database match) = 1.24
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 289.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 76.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000312 (Modified Grain method)
 MP (exp database): 74 deg C
 BP (exp database): 270 deg C
 Subcooled liquid VP: 0.000907 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): 2614
 log Kow used: 1.24 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5000 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18408 mg/L
 Wat Sol (Exper. database match) = 5000.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.58E-010 atm-m3/mole
 Group Method: 3.88E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.405E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.24 (exp database)
 Log Kaw used: -7.455 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.695
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5283
 Biowin2 (Non-Linear Model) : 0.3643
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8511 (weeks )
 Biowin4 (Primary Survey Model) : 3.6479 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2073
 Biowin6 (MITI Non-Linear Model): 0.0503
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3657
 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): 0.121 Pa (0.000907 mm Hg)
 Log Koa (Koawin est ): 8.695
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.48E-005 
 Octanol/air (Koa) model: 0.000122 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000895 
 Mackay model : 0.00198 
 Octanol/air (Koa) model: 0.00964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0145 E-12 cm3/molecule-sec
 Half-Life = 2.664 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 31.972 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 18.44
 Log Koc: 1.266 

 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 = -0.395 (BCF = 0.4025)
 log Kow used: 1.24 (expkow database)

 Volatilization from Water:
 Henry LC: 3.88E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.867E+006 hours (7.781E+004 days)
 Half-Life from Model Lake : 2.037E+007 hours (8.488E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 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 0.00844 63.9 1000 
 Water 32.3 360 1000 
 Soil 67.6 720 1000 
 Sediment 0.0688 3.24e+003 0 
 Persistence Time: 626 hr


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