ChemSpider 2D Image | 2-[(Methylcarbamoyl)amino]ethyl methylcarbamate | C6H13N3O3

2-[(Methylcarbamoyl)amino]ethyl methylcarbamate

  • Molecular FormulaC6H13N3O3
  • Average mass175.186 Da
  • Monoisotopic mass175.095688 Da
  • ChemSpider ID310652

More details:

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

2-[(Methylcarbamoyl)amino]ethyl methylcarbamate [ACD/IUPAC Name]
2-[(Methylcarbamoyl)amino]ethyl-methylcarbamat [German] [ACD/IUPAC Name]
Méthylcarbamate de 2-[(méthylcarbamoyl)amino]éthyle [French] [ACD/IUPAC Name]
Urea, N-methyl-N'-[2-[[(methylamino)carbonyl]oxy]ethyl]- [ACD/Index Name]
59045-06-6 [RN]

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

NSC409829 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 200.3±24.0 °C
Index of Refraction: 1.461
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.06
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.06
Polar Surface Area: 79 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 154.6±3.0 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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.000965 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):  2.07e+004
       log Kow used: -1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.993E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -12.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7437
   Biowin2 (Non-Linear Model)     :   0.8221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7886  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2471
   Biowin6 (MITI Non-Linear Model):   0.2288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  0.129 Pa (0.000965 mm Hg)
  Log Koa (Koawin est  ): 11.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  0.213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000841 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5021 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.66
      Log Koc:  1.336 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.355E-005  L/mol-sec
  Kb Half-Life at pH 8:     410.102  years  
  Kb Half-Life at pH 7:    4101.021  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+011  hours   (1.17E+010 days)
    Half-Life from Model Lake : 3.063E+012  hours   (1.276E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.51e-008       15.6         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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