ChemSpider 2D Image | 1-Methyl-1-nitroso-3-phenylurea | C8H9N3O2

1-Methyl-1-nitroso-3-phenylurea

  • Molecular FormulaC8H9N3O2
  • Average mass179.176 Da
  • Monoisotopic mass179.069473 Da
  • ChemSpider ID80257

More details:

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

1-Methyl-1-nitroso-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-Methyl-1-nitroso-3-phenylurea [ACD/IUPAC Name]
1-Méthyl-1-nitroso-3-phénylurée [French] [ACD/IUPAC Name]
1-Methyl-3-Phenyl-1-Nitrosourea
21561-99-9 [RN]
Urea, N-methyl-N-nitroso-N'-phenyl- [ACD/Index Name]
1-methyl-1-nitroso-3-phe-nylurea
22089-21-0 [RN]
3-Phenyl-1-methyl-1-nitrosoharnstoff [German]
MFCD01675908
More...

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

BRN 2806200 [DBID]
NSC 68456 [DBID]
NSC68456 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 48.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.27
ACD/KOC (pH 5.5): 256.30
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.27
ACD/KOC (pH 7.4): 256.30
Polar Surface Area: 62 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 146.7±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) =  1.75
    Log Kow (Exper. database match) =  1.72
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000718 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):  1888
       log Kow used: 1.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1377.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (exp database)
  Log Kaw used:  -8.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.370
      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)    :   0.2206
   Biowin6 (MITI Non-Linear Model):   0.1164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  0.0957 Pa (0.000718 mm Hg)
  Log Koa (Koawin est  ): 10.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-005 
       Octanol/air (Koa) model:  0.00575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00113 
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2156 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.6
      Log Koc:  2.116 

 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 = 0.624 (BCF = 4.211)
       log Kow used: 1.72 (expkow database)

 Volatilization from Water:
    Henry LC:  5.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+007  hours   (5.97E+005 days)
    Half-Life from Model Lake : 1.563E+008  hours   (6.513E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0011          5.94         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 676 hr

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