ChemSpider 2D Image | Benzyl N-[(dimethylcarbamoyl)methyl]carbamate | C12H16N2O3

Benzyl N-[(dimethylcarbamoyl)methyl]carbamate

  • Molecular FormulaC12H16N2O3
  • Average mass236.267 Da
  • Monoisotopic mass236.116089 Da
  • ChemSpider ID14092177

More details:

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

[2-(Diméthylamino)-2-oxoéthyl]carbamate de benzyle [French] [ACD/IUPAC Name]
167303-60-8 [RN]
Benzyl [2-(dimethylamino)-2-oxoethyl]carbamate [ACD/IUPAC Name]
Benzyl N-[(dimethylcarbamoyl)methyl]carbamate
Benzyl-[2-(dimethylamino)-2-oxoethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-(dimethylamino)-2-oxoethyl]-, phenylmethyl ester [ACD/Index Name]
[167303-60-8] [RN]
BenzylN-[(dimethylcarbamoyl)methyl]carbamate
Dimethylcarbamoylmethyl-carbamic acid benzyl ester
LD-0777
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 406.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.5±26.8 °C
    Index of Refraction: 1.531
    Molar Refractivity: 63.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.91
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.66
    ACD/KOC (pH 5.5): 88.02
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.65
    ACD/KOC (pH 7.4): 88.00
    Polar Surface Area: 59 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 204.9±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-006  (Modified Grain method)
    Subcooled liquid VP: 7.76E-005 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):  698
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29060 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0528
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1280
   Biowin6 (MITI Non-Linear Model):   0.1145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1313
 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):  0.0103 Pa (7.76E-005 mm Hg)
  Log Koa (Koawin est  ): 8.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00029 
       Octanol/air (Koa) model:  8.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.0066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3972 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.8
      Log Koc:  2.718 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.611E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.083  years  
  Kb Half-Life at pH 7:      60.826  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.555E+006  hours   (2.315E+005 days)
    Half-Life from Model Lake :  6.06E+007  hours   (2.525E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00224         7.69         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

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