ChemSpider 2D Image | Ethyl diphenylcarbamate | C15H15NO2

Ethyl diphenylcarbamate

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID62272

More details:






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

210-047-0 [EINECS]
603-52-1 [RN]
Carbamic acid, diphenyl-, ethyl ester
Carbamic acid, N,N-diphenyl-, ethyl ester [ACD/Index Name]
Diphénylcarbamate d'éthyle [French] [ACD/IUPAC Name]
Ethyl diphenylcarbamate [ACD/IUPAC Name]
Ethyl N,N-diphenyl carbamate
Ethyl N,N-diphenylcarbamate
Ethyl-diphenylcarbamat [German] [ACD/IUPAC Name]
MFCD00026818 [MDL number]
More...

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

372919_ALDRICH [DBID]
AI3-03281 [DBID]
AI3-08879 [DBID]
Maybridge1_005080 [DBID]
NSC 5413 [DBID]
NSC3568 [DBID]
NSC5413 [DBID]
ZINC00169075 [DBID]
ZINC01686932 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.5±19.3 °C
Index of Refraction: 1.593
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.84
ACD/KOC (pH 5.5): 1587.21
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.84
ACD/KOC (pH 7.4): 1587.21
Polar Surface Area: 30 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 210.5±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-005  (Modified Grain method)
    MP  (exp database):  72 deg C
    BP  (exp database):  360 deg C
    Subcooled liquid VP: 7.63E-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):  2.789
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -5.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9684
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0828
   Biowin6 (MITI Non-Linear Model):   0.0854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2646
 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):  0.0102 Pa (7.63E-005 mm Hg)
  Log Koa (Koawin est  ): 9.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  0.00184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4835 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3268
      Log Koc:  3.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.694E-026  L/mol-sec
  Kb Half-Life at pH 8: 2.266E+023  years  
  Kb Half-Life at pH 7: 2.266E+024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.885 (BCF = 768.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6105  hours   (254.4 days)
    Half-Life from Model Lake : 6.673E+004  hours   (2781 days)

 Removal In Wastewater Treatment:
    Total removal:              64.11  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.226           8.71         1000       
   Water     13.2            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  14.2            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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