ChemSpider 2D Image | 2454 | C11H12O3

2454

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID8156

More details:






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

121-39-1 [RN]
204-467-3 [EINECS]
2454
2-Oxiranecarboxylic acid, 3-phenyl-, ethyl ester [ACD/Index Name]
3-Phényl-2-oxiranecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-phenyl-2-oxiranecarboxylate [ACD/IUPAC Name]
Ethyl 3-phenylglycidate
ethyl 3-phenyloxirane-2-carboxylate
Ethyl-3-phenyl-2-oxirancarboxylat [German] [ACD/IUPAC Name]
Glycidic acid, 3-phenyl-, ethyl ester, trans-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2VVS520ZWM [DBID]
UNII:2VVS520ZWM [DBID]
291404_ALDRICH [DBID]
AI3-07356 [DBID]
BRN 0163394 [DBID]
CCRIS 2623 [DBID]
FEMA No. 2454 [DBID]
HSDB 5404 [DBID]
LS-646 [DBID]
NCGC00091085-01 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 292.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 107.7±19.2 °C
Index of Refraction: 1.538
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.68
ACD/KOC (pH 5.5): 260.90
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.68
ACD/KOC (pH 7.4): 260.90
Polar Surface Area: 39 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 162.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00546  (Modified Grain method)
    BP  (exp database):  135-137 @ 5 mm Hg deg C
    Subcooled liquid VP: 0.00872 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):  320.1
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1773.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.314E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -5.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6109
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9279  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7945  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5791
   Biowin6 (MITI Non-Linear Model):   0.6220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5107
 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):  1.16 Pa (0.00872 mm Hg)
  Log Koa (Koawin est  ): 7.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-006 
       Octanol/air (Koa) model:  9.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.32E-005 
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.000785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6690 E-12 cm3/molecule-sec
      Half-Life =     1.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.82
      Log Koc:  1.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

  Total Ka (acid-catalyzed) at 25 deg C :  9.913E-006  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.324E-006  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7: 2.216E+004  years    [cis-isomer]
  Ka Half-Life at pH 7: 9.451E+004  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.261 (BCF = 18.25)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3742  hours   (155.9 days)
    Half-Life from Model Lake : 4.094E+004  hours   (1706 days)

 Removal In Wastewater Treatment:
    Total removal:               3.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            38.5         1000       
   Water     23.4            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 546 hr




                    

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