ChemSpider 2D Image | Chloronitromethane | CH2ClNO2

Chloronitromethane

  • Molecular FormulaCH2ClNO2
  • Average mass95.485 Da
  • Monoisotopic mass94.977409 Da
  • ChemSpider ID67110

More details:

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

1794-84-9 [RN]
Chlor(nitro)methan [German] [ACD/IUPAC Name]
Chloro(nitro)methane [ACD/IUPAC Name]
Chloro(nitro)méthane [French] [ACD/IUPAC Name]
Chloronitromethane
Methane, chloronitro- [ACD/Index Name]
200-930-9 [EINECS]
217-265-5 [EINECS]
Chloro-nitromethane
Methane, chloronitro-(6CI,7CI,8CI,9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 122.5±0.0 °C at 760 mmHg
Vapour Pressure: 13.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 24.7±19.8 °C
Index of Refraction: 1.421
Molar Refractivity: 17.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 73.89
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 33.41
Polar Surface Area: 46 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 69.2±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  122.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.202e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55779 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.494E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -3.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5907
   Biowin2 (Non-Linear Model)     :   0.4502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8150  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4786
   Biowin6 (MITI Non-Linear Model):   0.3916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8474
 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):  1.73E+003 Pa (13 mm Hg)
  Log Koa (Koawin est  ): 3.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-009 
       Octanol/air (Koa) model:  6.73E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-008 
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  5.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1300 E-12 cm3/molecule-sec
      Half-Life =    82.277 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.81
      Log Koc:  1.199 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.65  hours   (1.652 days)
    Half-Life from Model Lake :      514.5  hours   (21.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.5            1.97e+003    1000       
   Water     43.9            360          1000       
   Soil      45.5            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 356 hr

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