ChemSpider 2D Image | 1-(2-Chloroethyl)-3-(3-hydroxypropyl)-1-nitrosourea | C6H12ClN3O3

1-(2-Chloroethyl)-3-(3-hydroxypropyl)-1-nitrosourea

  • Molecular FormulaC6H12ClN3O3
  • Average mass209.631 Da
  • Monoisotopic mass209.056717 Da
  • ChemSpider ID131249

More details:

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

1-(2-Chlorethyl)-3-(3-hydroxypropyl)-1-nitrosoharnstoff [German] [ACD/IUPAC Name]
1-(2-Chloroethyl)-3-(3-hydroxypropyl)-1-nitrosourea [ACD/IUPAC Name]
1-(2-Chloroéthyl)-3-(3-hydroxypropyl)-1-nitrosourée [French] [ACD/IUPAC Name]
60784-47-6 [RN]
Urea, N-(2-chloroethyl)-N'-(3-hydroxypropyl)-N-nitroso- [ACD/Index Name]
1-(3-Hydroxypropyl)-cnu
3-(2-Chloroethyl)-1-(3-hydroxypropyl)-3-nitrosourea
Urea, 3-(2-chloroethyl)-1-(3-hydroxypropyl)-3-nitroso-

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

BRN 1961506 [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: 1.543
Molar Refractivity: 47.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 44.20
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 44.18
Polar Surface Area: 82 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 150.5±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.17E-006 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):  1258
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7285e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.767E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -12.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.3311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4978
   Biowin6 (MITI Non-Linear Model):   0.2663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0841
 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):  0.000423 Pa (3.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0071 
       Octanol/air (Koa) model:  1.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0992 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.21
      Log Koc:  1.260 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+011  hours   (5.384E+009 days)
    Half-Life from Model Lake :  1.41E+012  hours   (5.874E+010 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       1.17e-007       19.6         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

Click to predict properties on the Chemicalize site


Advertisement