ChemSpider 2D Image | N-(2-chloroethyl)-N'-beta-D-glucopyranosyl-N-nitrosourea | C9H16ClN3O7

N-(2-chloroethyl)-N'-β-D-glucopyranosyl-N-nitrosourea

  • Molecular FormulaC9H16ClN3O7
  • Average mass313.692 Da
  • Monoisotopic mass313.067688 Da
  • ChemSpider ID8148483

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-(2-Chloroethyl)-3-(β-D-glucopyranosyl)-1-nitrosourea
1-(2-Chloroethyl)-3-(β-D-glucopyranosyl)-1-nitrosourea
58484-07-4 [RN]
N-(2-chloroethyl)-N'-β-D-glucopyranosyl-N-nitrosourea
N-[(2-Chlorethyl)(nitroso)carbamoyl]-β-D-glucopyranosylamin [German] [ACD/IUPAC Name]
N-[(2-Chloroethyl)(nitroso)carbamoyl]-β-D-glucopyranosylamine [ACD/IUPAC Name]
N-[(2-Chloroéthyl)(nitroso)carbamoyl]-β-D-glucopyranosylamine [French] [ACD/IUPAC Name]
Urea, 1-(2-chloroethyl)-3-(β-D-glucopyranosyl)-1-nitroso-
Urea, 1-(2-chloroethyl)-3-(β-D-glucopyranosyl)-1-nitroso-
Urea, N- (2-chloroethyl)-N'-β-D-glucopyranosyl-N-nitroso-
More...

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

1EU50CXT9P [DBID]
UNII:1EU50CXT9P [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 62.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.13
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.38
Polar Surface Area: 152 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 78.7±7.0 dyne/cm
Molar Volume: 168.8±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-014  (Modified Grain method)
    Subcooled liquid VP: 4.95E-012 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):  3291
       log Kow used: -0.96 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.992E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -18.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7744
   Biowin2 (Non-Linear Model)     :   0.0948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9640  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6365
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3705
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.6E-010 Pa (4.95E-012 mm Hg)
  Log Koa (Koawin est  ): 17.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  8.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7963 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+017  hours   (5.895E+015 days)
    Half-Life from Model Lake : 1.543E+018  hours   (6.43E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.5e-008        2.22         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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