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ChemSpider 2D Image | Ethyl 3,3-diphenylpropanoate | C17H18O2

Ethyl 3,3-diphenylpropanoate

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID305756

More details:

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

3,3-Diphénylpropanoate d'éthyle [French] [ACD/IUPAC Name]
3,3-Diphenylpropionic acid ethyl ester
7476-18-8 [RN]
Benzenepropanoic acid, β-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 3,3-diphenylpropanoate [ACD/IUPAC Name]
Ethyl-3,3-diphenylpropanoat [German] [ACD/IUPAC Name]
[7476-18-8] [RN]
1034-11-3 [RN]
3,3-diphenylPropanoic acid ethyl ester
3,3-Diphenyl-propionic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC401896 [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: 355.6±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 133.1±17.6 °C
    Index of Refraction: 1.547
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1767.93
    ACD/KOC (pH 5.5): 7347.38
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1767.93
    ACD/KOC (pH 7.4): 7347.38
    Polar Surface Area: 26 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 239.1±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  6.009
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.005E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -4.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1115
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4709
   Biowin6 (MITI Non-Linear Model):   0.4930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3810
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 8.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  4.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6559 E-12 cm3/molecule-sec
      Half-Life =     0.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.837E+004
      Log Koc:  4.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.520 (BCF = 331)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      466.2  hours   (19.42 days)
    Half-Life from Model Lake :       5219  hours   (217.5 days)

 Removal In Wastewater Treatment:
    Total removal:              38.95  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.49  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.603           18.8         1000       
   Water     16.2            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  5.82            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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