ChemSpider 2D Image | Ethyl carbamoyl(phenyl)carbamate | C10H12N2O3

Ethyl carbamoyl(phenyl)carbamate

  • Molecular FormulaC10H12N2O3
  • Average mass208.214 Da
  • Monoisotopic mass208.084793 Da
  • ChemSpider ID33998

More details:






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

Carbamic acid, N-(aminocarbonyl)-N-phenyl-, ethyl ester [ACD/Index Name]
Carbamoyl(phényl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Ethyl carbamoyl(phenyl)carbamate [ACD/IUPAC Name]
Ethyl-carbamoyl(phenyl)carbamat [German] [ACD/IUPAC Name]
2-12-00-00248 [Beilstein]
2-Phenylallophanic acid ethyl ester
35104-18-8 [RN]
Allophanic acid, 2-phenyl-, ethyl ester
Carbamic acid, (aminocarbonyl)phenyl-, ethyl ester (9CI)
Ethyl (aminocarbonyl)phenylcarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2118956 [DBID]
SCS 35 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 322.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 148.9±23.2 °C
Index of Refraction: 1.585
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.10
ACD/KOC (pH 5.5): 141.59
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.58
Polar Surface Area: 73 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 164.7±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  9303
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -6.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.8643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7610  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1836
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5235
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 7.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0670 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.11
      Log Koc:  1.709 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-020  L/mol-sec
  Kb Half-Life at pH 8: 5.427E+017  years  
  Kb Half-Life at pH 7: 5.427E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.237E+005  hours   (1.349E+004 days)
    Half-Life from Model Lake : 3.531E+006  hours   (1.471E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0588          14.2         1000       
   Water     36.7            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 583 hr




                    

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