ChemSpider 2D Image | ENU | C3H7N3O2


  • Molecular FormulaC3H7N3O2
  • Average mass117.107 Da
  • Monoisotopic mass117.053825 Da
  • ChemSpider ID12427

More details:

Featured data source

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

1-Ethyl-1-nitrosoharnstoff [German] [ACD/IUPAC Name]
1-Ethyl-1-nitrosourea [ACD/IUPAC Name]
1-Éthyl-1-nitrosourée [French] [ACD/IUPAC Name]
212-072-2 [EINECS]
759-73-9 [RN]
Acide N-éthyl-N-nitrosocarbamimidique [French] [ACD/IUPAC Name]
Hydrazinecarboximidic acid, 1-ethyl-2-oxo- [ACD/Index Name]
N-Ethyl-N-nitrosocarbamimidic acid [ACD/IUPAC Name]

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

P8M1T4190R [DBID]
1761174 [DBID]
BRN 1761174 [DBID]
HSDB 5111 [DBID]
NCGC00090828-01 [DBID]
NSC 45403 [DBID]
NSC45403 [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: 166.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±6.0 kJ/mol
    Flash Point: 54.4±22.6 °C
    Index of Refraction: 1.532
    Molar Refractivity: 26.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.37
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.09
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.31
    Polar Surface Area: 77 Å2
    Polarizability: 10.6±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 86.5±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) =  -0.02
        Log Kow (Exper. database match) =  0.23
           Exper. Ref:  Hansch,C et al. (1995)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  222.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  57.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0204  (Modified Grain method)
        MP  (exp database):  99 dec deg C
        Subcooled liquid VP: 0.107 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):  3203
           log Kow used: 0.23 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1.3e+004 mg/L (25 deg C)
            Exper. Ref:  IARC (1978)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.1255e+005 mg/L
        Wat Sol (Exper. database match) =  13000.00
           Exper. Ref:  IARC (1978)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.814E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.23  (exp database)
      Log Kaw used:  -8.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.498
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6918
       Biowin2 (Non-Linear Model)     :   0.7934
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9404  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6788  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4136
       Biowin6 (MITI Non-Linear Model):   0.3998
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7825
     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):  14.3 Pa (0.107 mm Hg)
      Log Koa (Koawin est  ): 8.498
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.1E-007 
           Octanol/air (Koa) model:  7.73E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.6E-006 
           Mackay model           :  1.68E-005 
           Octanol/air (Koa) model:  0.00614 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.9967 E-12 cm3/molecule-sec
          Half-Life =     2.141 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.687 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.22E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  35.85
          Log Koc:  1.554 
     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: 0.23 (expkow database)
     Volatilization from Water:
        Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   4.8E+006  hours   (2E+005 days)
        Half-Life from Model Lake : 5.236E+007  hours   (2.182E+006 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       0.00308         51.4         1000       
       Water     38.1            360          1000       
       Soil      61.8            720          1000       
       Sediment  0.0708          3.24e+003    0          
         Persistence Time: 585 hr

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