ChemSpider 2D Image | Ethyl 2-phenyl-4-oxazolecarboxylate | C12H11NO3

Ethyl 2-phenyl-4-oxazolecarboxylate

  • Molecular FormulaC12H11NO3
  • Average mass217.221 Da
  • Monoisotopic mass217.073898 Da
  • ChemSpider ID496516

More details:

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

2-Phényl-1,3-oxazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-phenyl-oxazole-4-carboxylic acid ethyl ester
39819-39-1 [RN]
4-Oxazolecarboxylic acid, 2-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-phenyl-1,3-oxazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 2-phenyl-4-oxazolecarboxylate
Ethyl 2-phenyloxazole-4-carboxylate
Ethyl-2-phenyl-1,3-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
[39819-39-1] [RN]
2-phenyloxazole-4-carboxylic acid ethyl ester
More...

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

CCRIS 4693 [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: 340.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.4±25.7 °C
Index of Refraction: 1.535
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.91
ACD/KOC (pH 5.5): 478.37
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.91
ACD/KOC (pH 7.4): 478.37
Polar Surface Area: 52 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 185.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000385 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):  382.9
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.419E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -6.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8813  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5088
   Biowin6 (MITI Non-Linear Model):   0.4677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6000
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0513 Pa (0.000385 mm Hg)
  Log Koa (Koawin est  ): 9.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-005 
       Octanol/air (Koa) model:  0.000259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00211 
       Mackay model           :  0.00465 
       Octanol/air (Koa) model:  0.0203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5183 E-12 cm3/molecule-sec
      Half-Life =     1.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2929
      Log Koc:  3.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.075 (BCF = 11.88)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.868E+005  hours   (7783 days)
    Half-Life from Model Lake : 2.038E+006  hours   (8.491E+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       0.0825          39.4         1000       
   Water     20.2            360          1000       
   Soil      79.6            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 724 hr

Click to predict properties on the Chemicalize site


Advertisement