ChemSpider 2D Image | [(2-Chloroethyl)(nitroso)amino]methyl acetate | C5H9ClN2O3

[(2-Chloroethyl)(nitroso)amino]methyl acetate

  • Molecular FormulaC5H9ClN2O3
  • Average mass180.590 Da
  • Monoisotopic mass180.030167 Da
  • ChemSpider ID2286127

More details:

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

[(2-Chlorethyl)(nitroso)amino]methyl-acetat [German] [ACD/IUPAC Name]
[(2-Chloroethyl)(nitroso)amino]methyl acetate [ACD/IUPAC Name]
Acétate de [(2-chloroéthyl)(nitroso)amino]méthyle [French] [ACD/IUPAC Name]
Methanol, 1-[(2-chloroethyl)nitrosoamino]-, acetate (ester) [ACD/Index Name]
(2-chloroethyl-nitrosoamino)methyl acetate
76215-00-4 [RN]
N-NITROSO-N-(ACETOXYMETHYL)-2-CHLOROETHYLAMINE

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

CCRIS 8735 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 304.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.2±23.7 °C
Index of Refraction: 1.493
Molar Refractivity: 40.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.66
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 44.66
Polar Surface Area: 59 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 138.0±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    Subcooled liquid VP: 0.00341 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):  1.142e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3256e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -5.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1999
   Biowin2 (Non-Linear Model)     :   0.3572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4638
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9917
 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):  0.455 Pa (0.00341 mm Hg)
  Log Koa (Koawin est  ): 6.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-006 
       Octanol/air (Koa) model:  8.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  6.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5037 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.94
      Log Koc:  1.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.876E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.038  days   
  Kb Half-Life at pH 7:      90.382  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+004  hours   (717.4 days)
    Half-Life from Model Lake : 1.879E+005  hours   (7831 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.397           14.7         1000       
   Water     45.7            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 804 hr

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