ChemSpider 2D Image | Diphenyl malonate | C15H12O4

Diphenyl malonate

  • Molecular FormulaC15H12O4
  • Average mass256.253 Da
  • Monoisotopic mass256.073547 Da
  • ChemSpider ID2063612

More details:

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

1969-44-4 [RN]
1983633 [Beilstein]
Diphenyl malonate [ACD/IUPAC Name]
Diphenyl-malonat [German] [ACD/IUPAC Name]
Malonate de diphényle [French] [ACD/IUPAC Name]
Propanedioic acid, diphenyl ester [ACD/Index Name]
ROV1VOR [WLN]
[1969-44-4] [RN]
MFCD00437604 [MDL number]
Propanedioic acid diphenyl ester

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 402.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 204.5±22.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 68.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.78
    ACD/KOC (pH 5.5): 1344.22
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.30
    ACD/KOC (pH 7.4): 1340.31
    Polar Surface Area: 53 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 209.1±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000216  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  216.1
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.370E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -5.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2301
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9573  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9457  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7688
   Biowin6 (MITI Non-Linear Model):   0.8390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6878
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 7.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  2.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.00188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1116 E-12 cm3/molecule-sec
      Half-Life =     2.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  826.4
      Log Koc:  2.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.352E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.597  hours  
  Kb Half-Life at pH 7:       1.499  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.107 (BCF = 12.8)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+004  hours   (685.2 days)
    Half-Life from Model Lake : 1.795E+005  hours   (7480 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.786           62.4         1000       
   Water     21.5            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 649 hr

    Click to predict properties on the Chemicalize site


    Advertisement