ChemSpider 2D Image | Dibenzyl malonate | C17H16O4

Dibenzyl malonate

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID76458

More details:

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

15014-25-2 [RN]
239-099-2 [EINECS]
Dibenzyl malonate [ACD/IUPAC Name]
Dibenzyl-malonat [German] [ACD/IUPAC Name]
Malonate de dibenzyle [French] [ACD/IUPAC Name]
MFCD00004779 [MDL number]
Propanedioic acid, bis(phenylmethyl) ester [ACD/Index Name]
"1,3-DIBENZYL PROPANEDIOATE"
"1,3-DIBENZYL PROPANEDIOATE"|"1,3-DIBENZYL PROPANEDIOATE"
(3,5-Dimethylphenyl)methanol [ACD/IUPAC Name]
More...

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

160407_ALDRICH [DBID]
NCIOpen2_006886 [DBID]
NSC101027 [DBID]
ZINC02504430 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 445.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 190.8±20.7 °C
Index of Refraction: 1.563
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.54
ACD/KOC (pH 5.5): 1661.45
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.53
ACD/KOC (pH 7.4): 1661.36
Polar Surface Area: 53 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 239.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-005  (Modified Grain method)
    Subcooled liquid VP: 6.05E-005 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):  21.72
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.473E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -6.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2167
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5740
   Biowin6 (MITI Non-Linear Model):   0.6438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6732
 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):  0.00807 Pa (6.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  0.00472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7687 E-12 cm3/molecule-sec
      Half-Life =     0.838 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2811
      Log Koc:  3.449 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.659E+001  L/mol-sec
  Kb Half-Life at pH 8:      11.608  hours  
  Kb Half-Life at pH 7:       4.837  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.864 (BCF = 73.04)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.629E+005  hours   (1.512E+004 days)
    Half-Life from Model Lake :  3.96E+006  hours   (1.65E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.0465          20.1         1000       
   Water     16.6            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.523           3.24e+003    0          
     Persistence Time: 767 hr

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