ChemSpider 2D Image | Diethyl 2-phenyl-3-[(E)-2-phenylvinyl]-1H-indene-1,1-dicarboxylate | C29H26O4

Diethyl 2-phenyl-3-[(E)-2-phenylvinyl]-1H-indene-1,1-dicarboxylate

  • Molecular FormulaC29H26O4
  • Average mass438.514 Da
  • Monoisotopic mass438.183105 Da
  • ChemSpider ID9735990

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indene-1,1-dicarboxylic acid, 2-phenyl-3-[(E)-2-phenylethenyl]-, diethyl ester [ACD/Index Name]
2-Phényl-3-[(E)-2-phénylvinyl]-1H-indène-1,1-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-phenyl-3-[(E)-2-phenylvinyl]-1H-indene-1,1-dicarboxylate [ACD/IUPAC Name]
Diethyl-2-phenyl-3-[(E)-2-phenylvinyl]-1H-inden-1,1-dicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 282.5±28.5 °C
Index of Refraction: 1.654
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 107756.63
ACD/KOC (pH 5.5): 139252.23
ACD/LogD (pH 7.4): 6.92
ACD/BCF (pH 7.4): 107756.63
ACD/KOC (pH 7.4): 139252.23
Polar Surface Area: 53 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 356.8±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  0.0006943
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -8.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9594
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3897
   Biowin6 (MITI Non-Linear Model):   0.0992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3083
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  4.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.0284 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.414 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1399.679932 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.179 Min
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.865E+006
      Log Koc:  6.587 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.361E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.970  years  
  Kb Half-Life at pH 7:     409.696  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.127 (BCF = 1.339e+004)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.058E+007  hours   (1.274E+006 days)
    Half-Life from Model Lake : 3.335E+008  hours   (1.39E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000296        0.0193       1000       
   Water     1.98            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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