ChemSpider 2D Image | Benzyl [2-(benzylamino)-2-oxoethyl]carbamate | C17H18N2O3

Benzyl [2-(benzylamino)-2-oxoethyl]carbamate

  • Molecular FormulaC17H18N2O3
  • Average mass298.336 Da
  • Monoisotopic mass298.131744 Da
  • ChemSpider ID2356066

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

[2-(Benzylamino)-2-oxoéthyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [2-(benzylamino)-2-oxoethyl]carbamate [ACD/IUPAC Name]
Benzyl-[2-(benzylamino)-2-oxoethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-oxo-2-[(phenylmethyl)amino]ethyl]-, phenylmethyl ester [ACD/Index Name]
(Benzylcarbamoyl-methyl)-carbamic acid benzyl ester
[2642-32-2] [RN]
2642-32-2 [RN]
Benzyl N-[(benzylcarbamoyl)methyl]carbamate
BenzylN-[(benzylcarbamoyl)methyl]carbamate
CARBAMIC ACID, [2-OXO-2-[(PHENYLMETHYL)AMINO]ETHYL]-, PHENYLMETHYL ESTER (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00341404 [DBID]
ZINC02568406 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.3±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.44
    ACD/KOC (pH 5.5): 584.22
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 51.42
    ACD/KOC (pH 7.4): 583.92
    Polar Surface Area: 67 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 250.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  335.1
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  419.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -9.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1514
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0721
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2384
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 11.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.0695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4565 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.77E+004
      Log Koc:  4.248 

 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 = 0.719 (BCF = 5.234)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+008  hours   (7.058E+006 days)
    Half-Life from Model Lake : 1.848E+009  hours   (7.7E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000596        8.16         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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