ChemSpider 2D Image | N~2~-[(2-Chloroethyl)(nitroso)carbamoyl]-L-aspartamide | C7H12ClN5O4

N2-[(2-Chloroethyl)(nitroso)carbamoyl]-L-aspartamide

  • Molecular FormulaC7H12ClN5O4
  • Average mass265.654 Da
  • Monoisotopic mass265.057770 Da
  • ChemSpider ID113874
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Aspartamide, N2-[[(2-chloroethyl)nitrosoamino]carbonyl]- [ACD/Index Name]
N2-[(2-Chlorethyl)(nitroso)carbamoyl]-L-aspartamid [German] [ACD/IUPAC Name]
N2-[(2-Chloroethyl)(nitroso)carbamoyl]-L-aspartamide [ACD/IUPAC Name]
N2-[(2-Chloroéthyl)(nitroso)carbamoyl]-L-aspartamide [French] [ACD/IUPAC Name]
(2S)-2-{[N-(2-CHLOROETHYL)-N'-OXOHYDRAZINECARBONYL]AMINO}SUCCINAMIDE
81965-31-3 [RN]
Aspcnu
Butanediamide, 2-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-, (S)-
N-chloroethylnitrosourea asparaginamide
N-Chloroethylnitrosourea-L-asparaginamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 56.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.13
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.83
Polar Surface Area: 148 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 75.2±7.0 dyne/cm
Molar Volume: 157.6±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) =  -2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-011  (Modified Grain method)
    Subcooled liquid VP: 9.37E-009 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):  6.839e+004
       log Kow used: -2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -20.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9300
   Biowin2 (Non-Linear Model)     :   0.9408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2737
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4022
 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):  1.25E-006 Pa (9.37E-009 mm Hg)
  Log Koa (Koawin est  ): 18.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  6.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8125 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.7
      Log Koc:  2.040 

 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: -2.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+019  hours   (6.393E+017 days)
    Half-Life from Model Lake : 1.674E+020  hours   (6.974E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.21e-013       7.82         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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