ChemSpider 2D Image | Bis(2-chloroethyl)nitrosourea | C5H9Cl2N3O2

Bis(2-chloroethyl)nitrosourea

  • Molecular FormulaC5H9Cl2N3O2
  • Average mass214.050 Da
  • Monoisotopic mass213.007187 Da
  • ChemSpider ID8352235

More details:

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

1,1-Bis(2-chlorethyl)-3-nitrosoharnstoff [German] [ACD/IUPAC Name]
1,1-Bis(2-chloroethyl)-3-nitrosourea [ACD/IUPAC Name]
1,1-Bis(2-chloroéthyl)-3-nitrosourée [French] [ACD/IUPAC Name]
918147-51-0 [RN]
Bis(2-chloroethyl)nitrosourea
N,N-BIS(2-CHLOROETHYL)-N'-NITROSOUREA
Urea, N,N-bis(2-chloroethyl)-N'-nitroso- [ACD/Index Name]
bis-chloroethylnitrosourea

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

WK0VKO0NY4 [DBID]
UNII:WK0VKO0NY4 [DBID]

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: 1.549
Molar Refractivity: 46.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 36.42
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.17
Polar Surface Area: 62 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 146.4±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000331 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):  2179
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7857.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -8.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4229
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2752
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9107
 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):  0.0441 Pa (0.000331 mm Hg)
  Log Koa (Koawin est  ): 10.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-005 
       Octanol/air (Koa) model:  0.00348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00245 
       Mackay model           :  0.00541 
       Octanol/air (Koa) model:  0.218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6303 E-12 cm3/molecule-sec
      Half-Life =     2.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.5
      Log Koc:  2.514 

 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 = 0.409 (BCF = 2.565)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+007  hours   (7.498E+005 days)
    Half-Life from Model Lake : 1.963E+008  hours   (8.18E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000557        55.4         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement