ChemSpider 2D Image | N-[(2-Chloroethyl)(nitroso)carbamoyl]-L-alanyl-L-alanine | C9H15ClN4O5

N-[(2-Chloroethyl)(nitroso)carbamoyl]-L-alanyl-L-alanine

  • Molecular FormulaC9H15ClN4O5
  • Average mass294.692 Da
  • Monoisotopic mass294.073090 Da
  • ChemSpider ID115313

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Alanine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-L-alanyl- [ACD/Index Name]
N-[(2-Chlorethyl)(nitroso)carbamoyl]-L-alanyl-L-alanin [German] [ACD/IUPAC Name]
N-[(2-Chloroethyl)(nitroso)carbamoyl]-L-alanyl-L-alanine [ACD/IUPAC Name]
N-[(2-Chloroéthyl)(nitroso)carbamoyl]-L-alanyl-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-[(2S)-2-{[N-(2-CHLOROETHYL)-N'-OXOHYDRAZINECARBONYL]AMINO}PROPANAMIDO]PROPANOIC ACID
93299-11-7 [RN]
Cnc-ala-ala
Cnc-alanylalanine
L-Alanine, N-(N-(((2-chloroethyl)nitrosoamino)carbonyl)-L-alanyl)-
N-(N-(((2-Chloroethyl)nitrosoamino)carbonyl)-L-alanyl)-L-alanine

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 196.5±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-008 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):  6302
       log Kow used: 0.38 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -17.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7787
   Biowin2 (Non-Linear Model)     :   0.5758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1426
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 17.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  8.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4638 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.85
      Log Koc:  1.460 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.678E+015  hours   (2.366E+014 days)
    Half-Life from Model Lake : 6.195E+016  hours   (2.581E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.26e-010       12           1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 994 hr

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