ChemSpider 2D Image | phenyl urethane | C9H11NO2

phenyl urethane

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID7310

More details:

Featured data source
The Merck Index Online

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

101-99-5 [RN]
202-995-9 [EINECS]
Carbamic acid, N-phenyl-, ethyl ester [ACD/Index Name]
ethyl N-phenylcarbamate
Ethyl phenylcarbamate [ACD/IUPAC Name]
ethyl phenylcarbamate|ETHYL N-PHENYLCARBAMATE
Ethyl-phenylcarbamat [German] [ACD/IUPAC Name]
MFCD00026806 [MDL number]
phenyl urethane
Phénylcarbamate d'éthyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TWP7W286IF [DBID]
AI3-15353 [DBID]
AIDS019084 [DBID]
AIDS-019084 [DBID]
BRN 1942785 [DBID]
HSDB 5344 [DBID]
NSC 3245 [DBID]
NSC3245 [DBID]
UNII:TWP7W286IF [DBID]
UNII-TWP7W286IF [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L05027
  • Gas Chromatography

    • Retention Index (Kovats):

      1358 (estimated with error: 89) NIST Spectra mainlib_134788, replib_152087, replib_187828, replib_231829
      1391 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 101995; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1392 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 101995; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1396 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 101995; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1404 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Packed; Start T: 160 C; CAS no: 101995; Active phase: SE-30; Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri
      2031 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 101995; Active phase: PEG 4000; Carrier gas: N2; Substrate: Inerton AW (0.16-0.20 mm); Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 238.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 79.2±18.7 °C
Index of Refraction: 1.558
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.09
ACD/KOC (pH 5.5): 444.29
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.09
ACD/KOC (pH 7.4): 444.29
Polar Surface Area: 38 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 145.4±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) =  2.24
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0271  (Modified Grain method)
    MP  (exp database):  53 deg C
    BP  (exp database):  238 deg C
    Subcooled liquid VP: 0.0491 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):  703.4
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.374E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -5.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8765
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.3155
 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):  6.55 Pa (0.0491 mm Hg)
  Log Koa (Koawin est  ): 8.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-007 
       Octanol/air (Koa) model:  4.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-005 
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  0.00329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3084 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.03
      Log Koc:  1.919 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  2.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.595E+004  hours   (1081 days)
    Half-Life from Model Lake : 2.832E+005  hours   (1.18E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.27            5.43         1000       
   Water     24.3            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 553 hr

Click to predict properties on the Chemicalize site


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