ChemSpider 2D Image | N-Methyl-3-nitroso-2-oxo-1-imidazolidinecarboxamide | C5H8N4O3

N-Methyl-3-nitroso-2-oxo-1-imidazolidinecarboxamide

  • Molecular FormulaC5H8N4O3
  • Average mass172.142 Da
  • Monoisotopic mass172.059647 Da
  • ChemSpider ID230152

More details:






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

1-Imidazolidinecarboxamide, N-methyl-3-nitroso-2-oxo- [ACD/Index Name]
N-Methyl-3-nitroso-2-oxo-1-imidazolidincarboxamid [German] [ACD/IUPAC Name]
N-Methyl-3-nitroso-2-oxo-1-imidazolidinecarboxamide [ACD/IUPAC Name]
N-Méthyl-3-nitroso-2-oxo-1-imidazolidinecarboxamide [French] [ACD/IUPAC Name]
16872-50-7 [RN]
3-Nitroso-2-imidazolidone-1-(N-methylcarboxamide)
MFCD24573651
N-METHYL-3-NITROSO-2-OXO-IMIDAZOLIDINE-1-CARBOXAMIDE

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

NSC95445 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 39.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.74
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.68
Polar Surface Area: 82 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 71.7±7.0 dyne/cm
Molar Volume: 106.5±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  1.117e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1494.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6656
   Biowin2 (Non-Linear Model)     :   0.6374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2399
   Biowin6 (MITI Non-Linear Model):   0.1244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 12.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5866 E-12 cm3/molecule-sec
      Half-Life =     1.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.43
      Log Koc:  1.438 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.566E+009  hours   (2.736E+008 days)
    Half-Life from Model Lake : 7.162E+010  hours   (2.984E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.67e-006       29.9         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr




                    

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