ChemSpider 2D Image | (+/-)-ethyl 3-phenylhydracrylate | C11H14O3

(±)-ethyl 3-phenylhydracrylate

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID90186

More details:






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

(±)-ethyl 3-phenylhydracrylate
227-288-2 [EINECS]
3-Hydroxy-3-phénylpropanoate d'éthyle [French] [ACD/IUPAC Name]
3-Hydroxy-3-phenylpropionic acid ethyl ester
5764-85-2 [RN]
Benzenepropanoic acid, β-hydroxy-, ethyl ester
Benzenepropanoic acid, β-hydroxy-, ethyl ester [ACD/Index Name]
Ethyl 3-hydroxy-3-phenylpropanoate [ACD/IUPAC Name]
ETHYL 3-PHENYLHYDRACRYLATE, (R)-
ETHYL 3-PHENYLHYDRACRYLATE, (S)-
More...

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

3LXM18J49C [DBID]
UNII:3LXM18J49C [DBID]
3S4J5C6Q4Z [DBID]
AI3-06216 [DBID]
NSC 226071 [DBID]
NSC226071 [DBID]
X4KRB2P77S [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 315.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 132.6±15.1 °C
Index of Refraction: 1.523
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.77
ACD/KOC (pH 5.5): 164.68
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.77
ACD/KOC (pH 7.4): 164.68
Polar Surface Area: 47 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 173.5±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000158 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):  7553
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8969.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.663E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -7.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1161
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9308  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7698
   Biowin6 (MITI Non-Linear Model):   0.8919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8872
 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):  0.0211 Pa (0.000158 mm Hg)
  Log Koa (Koawin est  ): 8.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.000218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00512 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.0171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1355 E-12 cm3/molecule-sec
      Half-Life =     0.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.83
      Log Koc:  1.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.176 (BCF = 0.667)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.947E+005  hours   (3.728E+004 days)
    Half-Life from Model Lake :  9.76E+006  hours   (4.067E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0189          17           1000       
   Water     29              360          1000       
   Soil      71              720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 649 hr




                    

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