ChemSpider 2D Image | MNU | C2H5N3O2

MNU

  • Molecular FormulaC2H5N3O2
  • Average mass103.080 Da
  • Monoisotopic mass103.038177 Da
  • ChemSpider ID12177

More details:

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

1-Methyl-1-nitrosoharnstoff [German] [ACD/IUPAC Name]
1-Methyl-1-nitrosourea [ACD/IUPAC Name]
1-Méthyl-1-nitrosourée [French] [ACD/IUPAC Name]
211-678-4 [EINECS]
3-methyl-3-nitrosourea
684-93-5 [RN]
Acide N-méthyl-N-nitrosocarbamimidique [French] [ACD/IUPAC Name]
Hydrazinecarboximidic acid, 1-methyl-2-oxo- [ACD/Index Name]
MFCD00014794 [MDL number]
MNU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W8KW4E3XSU [DBID]
AI3-50583 [DBID]
C14595 [DBID]
CCRIS 404 [DBID]
HSDB 5112 [DBID]
N1517_SIGMA [DBID]
N4766_SIGMA [DBID]
NSC 23909 [DBID]
NSC23909 [DBID]
RCRA waste no. U177 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 146.3±23.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.7±6.0 kJ/mol
Flash Point: 42.3±22.6 °C
Index of Refraction: 1.545
Molar Refractivity: 22.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.47
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.12
Polar Surface Area: 77 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 70.2±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) =  -0.52
    Log Kow (Exper. database match) =  -0.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0293  (Modified Grain method)
    MP  (exp database):  123.5 dec deg C
    Subcooled liquid VP: 0.28 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):  5948
       log Kow used: -0.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.44e+004 mg/L (23 deg C)
        Exper. Ref:  MIRVISH,SS ET AL. (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4427e+005 mg/L
    Wat Sol (Exper. database match) =  14400.00
       Exper. Ref:  MIRVISH,SS ET AL. (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.681E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (exp database)
  Log Kaw used:  -8.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6985
   Biowin2 (Non-Linear Model)     :   0.8242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4059
   Biowin6 (MITI Non-Linear Model):   0.3940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  37.3 Pa (0.28 mm Hg)
  Log Koa (Koawin est  ): 8.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-008 
       Octanol/air (Koa) model:  5.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-006 
       Mackay model           :  6.43E-006 
       Octanol/air (Koa) model:  0.0045 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5576 E-12 cm3/molecule-sec
      Half-Life =     6.867 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.55
      Log Koc:  1.268 

 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: -0.03 (expkow database)

 Volatilization from Water:
    Henry LC:  9.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.998E+006  hours   (2.499E+005 days)
    Half-Life from Model Lake : 6.544E+007  hours   (2.726E+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       0.00232         165          1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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