ChemSpider 2D Image | 1-(2-Chloroethyl)-1-nitroso-3-(2-pyridinylmethyl)urea | C9H11ClN4O2

1-(2-Chloroethyl)-1-nitroso-3-(2-pyridinylmethyl)urea

  • Molecular FormulaC9H11ClN4O2
  • Average mass242.662 Da
  • Monoisotopic mass242.057053 Da
  • ChemSpider ID91021

More details:

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

1-(2-Chlorethyl)-1-nitroso-3-(2-pyridinylmethyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Chloroethyl)-1-nitroso-3-(2-pyridinylmethyl)urea [ACD/IUPAC Name]
1-(2-Chloroéthyl)-1-nitroso-3-(2-pyridinylméthyl)urée [French] [ACD/IUPAC Name]
Urea, N-(2-chloroethyl)-N-nitroso-N'-(2-pyridinylmethyl)- [ACD/Index Name]
1-(2-chloroethyl)-1-nitroso-3-(methylene-2-pyridinyl)urea
42471-25-0 [RN]
79955-40-1 [RN]
CNMPU

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

NSC 356545 [DBID]
NSC356545 [DBID]
NSC356546 [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: 1.601
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 114.80
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.82
ACD/KOC (pH 7.4): 122.56
Polar Surface Area: 75 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 177.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.47E-005 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):  4.756e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.452E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3661
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0338
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1254
 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):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 13.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  9.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5639 E-12 cm3/molecule-sec
      Half-Life =     1.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3860
      Log Koc:  3.587 

 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 = 0.235 (BCF = 1.719)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.445E+010  hours   (3.519E+009 days)
    Half-Life from Model Lake : 9.213E+011  hours   (3.839E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.39e-007       33.9         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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