ChemSpider 2D Image | N~2~-[(2-Chloroethyl)(nitroso)carbamoyl]-N~1~-(4-methylphenyl)aspartamide | C14H18ClN5O4

N2-[(2-Chloroethyl)(nitroso)carbamoyl]-N1-(4-methylphenyl)aspartamide

  • Molecular FormulaC14H18ClN5O4
  • Average mass355.777 Da
  • Monoisotopic mass355.104736 Da
  • ChemSpider ID299308

More details:

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

Aspartamide, N2-[[(2-chloroethyl)nitrosoamino]carbonyl]-N1-(4-methylphenyl)- [ACD/Index Name]
N2-[(2-Chlorethyl)(nitroso)carbamoyl]-N1-(4-methylphenyl)aspartamid [German] [ACD/IUPAC Name]
N2-[(2-Chloroethyl)(nitroso)carbamoyl]-N1-(4-methylphenyl)aspartamide [ACD/IUPAC Name]
N2-[(2-Chloroéthyl)(nitroso)carbamoyl]-N1-(4-méthylphényl)aspartamide [French] [ACD/IUPAC Name]

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

NSC356572 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.44
ACD/KOC (pH 5.5): 84.35
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.25
ACD/KOC (pH 7.4): 79.63
Polar Surface Area: 134 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 248.8±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-014  (Modified Grain method)
    Subcooled liquid VP: 3.91E-011 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):  319.6
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -20.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9417
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0565  (months      )
   Biowin4 (Primary Survey Model) :   3.5761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0799
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1557
 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):  5.21E-009 Pa (3.91E-011 mm Hg)
  Log Koa (Koawin est  ): 20.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  575 
       Octanol/air (Koa) model:  1.35E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1694 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1251
      Log Koc:  3.097 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+019  hours   (1.214E+018 days)
    Half-Life from Model Lake : 3.179E+020  hours   (1.324E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.81e-011       5.56         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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