ChemSpider 2D Image | Diethyl benzylsuccinate | C15H20O4

Diethyl benzylsuccinate

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID500906

More details:

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

21307-94-8 [RN]
2-Benzylsuccinate de diéthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(phenylmethyl)-, diethyl ester [ACD/Index Name]
diethyl 2-benzylsuccinate [ACD/IUPAC Name]
Diethyl benzylsuccinate
Diethyl-2-benzylsuccinat [German] [ACD/IUPAC Name]
1,4-DIETHYL 2-BENZYLBUTANEDIOATE
2-Benzylsuccinic acid, diethyl ester
79909-18-5 [RN]
BUTANEDIOIC ACID, (PHENYLMETHYL)-, DIETHYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 356.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 171.3±23.0 °C
Index of Refraction: 1.497
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.22
ACD/KOC (pH 5.5): 1329.21
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.22
ACD/KOC (pH 7.4): 1329.21
Polar Surface Area: 53 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 245.1±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000776  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.69
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   5.35E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1528
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6970
   Biowin6 (MITI Non-Linear Model):   0.8162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5520
 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):  0.103 Pa (0.000776 mm Hg)
  Log Koa (Koawin est  ): 8.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-005 
       Octanol/air (Koa) model:  0.000185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.0146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5832 E-12 cm3/molecule-sec
      Half-Life =     1.011 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  759.5
      Log Koc:  2.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.056E-002  L/mol-sec
  Kb Half-Life at pH 8:     132.459  days   
  Kb Half-Life at pH 7:       3.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.005 (BCF = 101.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.779E+005  hours   (7413 days)
    Half-Life from Model Lake : 1.941E+006  hours   (8.088E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0878          24.3         1000       
   Water     16.5            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.748           3.24e+003    0          
     Persistence Time: 761 hr

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