ChemSpider 2D Image | 3-Nitrobenzenemethanol | C7H7NO3

3-Nitrobenzenemethanol

  • Molecular FormulaC7H7NO3
  • Average mass153.135 Da
  • Monoisotopic mass153.042587 Da
  • ChemSpider ID62479

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3-Nitrophenyl)methanol [ACD/IUPAC Name]
(3-Nitrophenyl)methanol [German] [ACD/IUPAC Name]
(3-Nitrophényl)méthanol [French] [ACD/IUPAC Name]
210-588-2 [EINECS]
3-Nitrobenzenemethanol
619-25-0 [RN]
Benzenemethanol, 3-nitro- [ACD/Index Name]
Benzyl alcohol, m-nitro-
m-Nitrobenzyl alcohol
WNR C1Q [WLN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

146056_ALDRICH [DBID]
73148_FLUKA [DBID]
73150_FLUKA [DBID]
MFCD00007273 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 146.2±9.4 °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) =  1.21
       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):  0.000235  (Modified Grain method)
    MP  (exp database):  30.5 deg C
    BP  (exp database):  175-180 @ 3 mm Hg deg C
    Subcooled liquid VP: 0.000263 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):  2773
       log Kow used: 1.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  590 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) =  590.00
       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]:  1.708E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (exp database)
  Log Kaw used:  -7.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.665
      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):  0.0351 Pa (0.000263 mm Hg)
  Log Koa (Koawin est  ): 8.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-005 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00308 
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8324 E-12 cm3/molecule-sec
      Half-Life =     2.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.06
      Log Koc:  1.257 

 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 = -0.418 (BCF = 0.3817)
       log Kow used: 1.21 (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:               1.91  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       0.00847         67           1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr




                    

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