ChemSpider 2D Image | 1,1-Dichloro-1-nitroethane | C2H3Cl2NO2

1,1-Dichloro-1-nitroethane

  • Molecular FormulaC2H3Cl2NO2
  • Average mass143.957 Da
  • Monoisotopic mass142.954086 Da
  • ChemSpider ID11184

More details:






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

Dichloronitroethane
1,1-Dichlor-1-nitroethan [German] [ACD/IUPAC Name]
1,1-Dichloro-1-nitroethane [ACD/IUPAC Name]
1,1-Dichloro-1-nitroéthane [French] [ACD/IUPAC Name]
1-Nitro-1,1-dichloroethane
209-854-0 [EINECS]
594-72-9 [RN]
Ethane, 1,1-dichloro-1-nitro- [ACD/Index Name]
1, 1-Dichlor-1-nitroaethan
1, 1-Dicloro-1-nitroetano
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1GV6MXB8TD [DBID]
AI3-00028 [DBID]
BRN 1751184 [DBID]
Caswell No. 313 [DBID]
CCRIS 6016 [DBID]
EPA Pesticide Chemical Code 029701 [DBID]
HSDB 1571 [DBID]
NSC 6283 [DBID]
NSC6283 [DBID]
UN2650 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 123.5±0.0 °C at 760 mmHg
Vapour Pressure: 13.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 31.7±21.8 °C
Index of Refraction: 1.468
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.93
ACD/KOC (pH 5.5): 252.48
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.93
ACD/KOC (pH 7.4): 252.48
Polar Surface Area: 46 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 97.1±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  123.5 deg C
    VP  (exp database):  1.69E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1540
       log Kow used: 1.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6334 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.28E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -1.281  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2723
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3541
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3930
 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):  2.25E+003 Pa (16.9 mm Hg)
  Log Koa (Koawin est  ): 2.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-009 
       Octanol/air (Koa) model:  1.7E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-008 
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  1.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1490 E-12 cm3/molecule-sec
      Half-Life =    71.766 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.05
      Log Koc:  1.557 

 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 = 0.498 (BCF = 3.148)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00128 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.773  hours
    Half-Life from Model Lake :      119.9  hours   (4.998 days)

 Removal In Wastewater Treatment:
    Total removal:              35.72  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.36  percent
    Total to Air:               34.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.7            1.72e+003    1000       
   Water     43.7            900          1000       
   Soil      18.5            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 210 hr




                    

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