ChemSpider 2D Image | 1-(Phenylmethyl) 2-phenylpropanedioate | C16H14O4

1-(Phenylmethyl) 2-phenylpropanedioate

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID104803

More details:

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

1-(Phenylmethyl) 2-phenylpropanedioate
25774-02-1 [RN]
3-(Benzyloxy)-3-oxo-2-phenylpropanoic acid [ACD/IUPAC Name]
3-(Benzyloxy)-3-oxo-2-phenylpropansäure [German] [ACD/IUPAC Name]
Acide 3-(benzyloxy)-3-oxo-2-phénylpropanoïque [French] [ACD/IUPAC Name]
MFCD00051723 [MDL number]
Propanedioic acid, 2-phenyl-, mono(phenylmethyl) ester [ACD/Index Name]
Propanedioic acid, phenyl-, mono(phenylmethyl) ester
[25774-02-1] [RN]
122692-90-4 [RN]
More...

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

CCRIS 4693 [DBID]
Maybridge4_003810 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 160.2±18.9 °C
Index of Refraction: 1.594
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.86
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 214.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 5.59E-006 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):  131.6
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.594E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1766
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0759  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0136  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4497
   Biowin6 (MITI Non-Linear Model):   0.4116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5881
 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):  0.000745 Pa (5.59E-006 mm Hg)
  Log Koa (Koawin est  ): 12.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00403 
       Octanol/air (Koa) model:  0.659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9365 E-12 cm3/molecule-sec
      Half-Life =     0.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  514.3
      Log Koc:  2.711 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+008  hours   (4.718E+006 days)
    Half-Life from Model Lake : 1.235E+009  hours   (5.147E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000176        21.5         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.268           3.24e+003    0          
     Persistence Time: 773 hr

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