ChemSpider 2D Image | 1-Benzyl-1-nitrosourea | C8H9N3O2

1-Benzyl-1-nitrosourea

  • Molecular FormulaC8H9N3O2
  • Average mass179.176 Da
  • Monoisotopic mass179.069473 Da
  • ChemSpider ID86952

More details:






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

1-Benzyl-1-nitrosoharnstoff [German] [ACD/IUPAC Name]
1-Benzyl-1-nitrosourea [ACD/IUPAC Name]
1-Benzyl-1-nitrosourée [French] [ACD/IUPAC Name]
775-11-1 [RN]
N-Benzyl-N-nitrosourea
Urea, N-nitroso-N-(phenylmethyl)- [ACD/Index Name]
1-12-00-00465 [Beilstein]
1-nitroso-1-(phenylmethyl)urea
Benzylnitrosourea
MFCD01676879
More...

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

66R25GI5ER [DBID]
BRN 0642551 [DBID]
CCRIS 4432 [DBID]
NSC 67523 [DBID]
NSC67523 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 318.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 146.2±25.9 °C
Index of Refraction: 1.595
Molar Refractivity: 47.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.37
ACD/KOC (pH 5.5): 185.71
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.37
ACD/KOC (pH 7.4): 185.71
Polar Surface Area: 76 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 139.7±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000574 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):  5332
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.484E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -9.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7903
   Biowin2 (Non-Linear Model)     :   0.9058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8252  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1645
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  0.0765 Pa (0.000574 mm Hg)
  Log Koa (Koawin est  ): 10.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-005 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6745 E-12 cm3/molecule-sec
      Half-Life =     1.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  781.8
      Log Koc:  2.893 

 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 = 0.218 (BCF = 1.651)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.796E+007  hours   (4.082E+006 days)
    Half-Life from Model Lake : 1.069E+009  hours   (4.453E+007 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       0.000176        26.5         1000       
   Water     32.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 623 hr




                    

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