ChemSpider 2D Image | 4-Nitrophenyl (2-chloroethyl)carbamate | C9H9ClN2O4

4-Nitrophenyl (2-chloroethyl)carbamate

  • Molecular FormulaC9H9ClN2O4
  • Average mass244.632 Da
  • Monoisotopic mass244.025085 Da
  • ChemSpider ID110730

More details:

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

(2-Chloroéthyl)carbamate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl (2-chloroethyl)carbamate [ACD/IUPAC Name]
4-Nitrophenyl-(2-chlorethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, (2-chloroethyl)-, 4-nitrophenyl ester
Carbamic acid, N-(2-chloroethyl)-, 4-nitrophenyl ester [ACD/Index Name]
4-NITROPHENYL 2-CHLOROETHYLCARBAMATE(WXG02727)
4-nitrophenyl N-(2-chloroethyl)carbamate
4-nitrophenyl-N-(2-chloroethyl)carbamate
4-Nitrophenyl-N-(2-chloroethyl)-N-nitrosocarbamate
55661-42-2 [RN]
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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: 374.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.3±27.9 °C
    Index of Refraction: 1.565
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.80
    ACD/KOC (pH 5.5): 305.51
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.66
    ACD/KOC (pH 7.4): 303.49
    Polar Surface Area: 84 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 175.6±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-006  (Modified Grain method)
    Subcooled liquid VP: 9.54E-005 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):  340.2
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  520.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.658E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -8.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2942
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1139
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2776
 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):  0.0127 Pa (9.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.00556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00845 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2097 E-12 cm3/molecule-sec
      Half-Life =     3.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.66
      Log Koc:  1.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.406E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.622  minutes
  Kb Half-Life at pH 7:      26.221  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.636 (BCF = 4.326)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+007  hours   (6.434E+005 days)
    Half-Life from Model Lake : 1.685E+008  hours   (7.019E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000632        80           1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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