ChemSpider 2D Image | 2-Isopropyl-5-methyl-4-nitrosophenyl bis(2-chloroethyl)carbamate | C15H20Cl2N2O3

2-Isopropyl-5-methyl-4-nitrosophenyl bis(2-chloroethyl)carbamate

  • Molecular FormulaC15H20Cl2N2O3
  • Average mass347.237 Da
  • Monoisotopic mass346.085083 Da
  • ChemSpider ID196243

More details:

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

2-Isopropyl-5-methyl-4-nitrosophenyl bis(2-chloroethyl)carbamate [ACD/IUPAC Name]
2-Isopropyl-5-methyl-4-nitrosophenyl-bis(2-chlorethyl)carbamat [German] [ACD/IUPAC Name]
Bis(2-chloroéthyl)carbamate de 2-isopropyl-5-méthyl-4-nitrosophényle [French] [ACD/IUPAC Name]
Carbamic acid, N,N-bis(2-chloroethyl)-, 5-methyl-2-(1-methylethyl)-4-nitrosophenyl ester [ACD/Index Name]
(5-METHYL-4-NITROSO-2-PROPAN-2-YL-PHENYL) N,N-BIS(2-CHLOROETHYL)CARBAM ATE
5-METHYL-4-NITROSO-2-(PROPAN-2-YL)PHENYL BIS(2-CHLOROETHYL)CARBAMATE
6333-64-8 [RN]
7155-20-6 [RN]

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

NSC15411 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 473.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 240.1±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.76
ACD/KOC (pH 5.5): 2494.00
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.76
ACD/KOC (pH 7.4): 2494.00
Polar Surface Area: 59 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 278.2±7.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-007  (Modified Grain method)
    Subcooled liquid VP: 8.59E-006 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):  0.6397
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -7.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5483
   Biowin2 (Non-Linear Model)     :   0.0303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8890  (months      )
   Biowin4 (Primary Survey Model) :   3.2021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1156
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1076
 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):  0.00115 Pa (8.59E-006 mm Hg)
  Log Koa (Koawin est  ): 12.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0864 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8513 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1400
      Log Koc:  3.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.820E-011  L/mol-sec
  Kb Half-Life at pH 8: 3.220E+008  years  
  Kb Half-Life at pH 7: 3.220E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.909 (BCF = 810.9)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.153E+006  hours   (1.314E+005 days)
    Half-Life from Model Lake :  3.44E+007  hours   (1.433E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00162         7.37         1000       
   Water     7.24            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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