ChemSpider 2D Image | MFCD12974367 | C16H20O4

MFCD12974367

  • Molecular FormulaC16H20O4
  • Average mass276.328 Da
  • Monoisotopic mass276.136169 Da
  • ChemSpider ID8859208

More details:

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

Allyl(phényl)malonate de diéthyle [French] [ACD/IUPAC Name]
DIETHYL 2-ALLYL-2-PHENYLMALONATE
Diethyl allyl(phenyl)malonate [ACD/IUPAC Name]
Diethyl-allyl(phenyl)malonat [German] [ACD/IUPAC Name]
MFCD12974367
Propanedioic acid, 2-phenyl-2-(2-propen-1-yl)-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-phenyl-2-(prop-2-en-1-yl)propanedioate
2-Phenyl-2-allyl-malonic acid diethyl ester; Allylphenyl-malonic acid diethyl ester; Phenyl-allyl-malonic acid diethyl ester
50790-26-6 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 328.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 152.4±24.9 °C
    Index of Refraction: 1.500
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 363.09
    ACD/KOC (pH 5.5): 2366.28
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 363.09
    ACD/KOC (pH 7.4): 2366.28
    Polar Surface Area: 53 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 257.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000508  (Modified Grain method)
    Subcooled liquid VP: 0.000531 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):  9.022
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9085
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8539
   Biowin6 (MITI Non-Linear Model):   0.8645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2848
 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):  0.0708 Pa (0.000531 mm Hg)
  Log Koa (Koawin est  ): 9.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E-005 
       Octanol/air (Koa) model:  0.00039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00153 
       Mackay model           :  0.00338 
       Octanol/air (Koa) model:  0.0303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0679 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1335
      Log Koc:  3.125 

 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 = 2.249 (BCF = 177.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9360  hours   (390 days)
    Half-Life from Model Lake : 1.022E+005  hours   (4260 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  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       0.173           5.55         1000       
   Water     16              900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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