ChemSpider 2D Image | MFCD18430285 | C15H18O5

MFCD18430285

  • Molecular FormulaC15H18O5
  • Average mass278.300 Da
  • Monoisotopic mass278.115417 Da
  • ChemSpider ID229195

More details:

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

2-Benzyl-3-oxosuccinate de diéthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-oxo-3-(phenylmethyl)-, diethyl ester [ACD/Index Name]
Diethyl 2-benzyl-3-oxosuccinate [ACD/IUPAC Name]
Diethyl-2-benzyl-3-oxosuccinat [German] [ACD/IUPAC Name]
MFCD18430285
54670-87-0 [RN]
548-97-0 [RN]
BUTANEDIOIC ACID,2-OXO-3-(PHENYLMETHYL)-, 1,4-DIETHYL ESTER
DIETHYL 2-BENZYL-3-OXOBUTANEDIOATE

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

NSC92990 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 392.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 172.3±26.0 °C
Index of Refraction: 1.504
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.17
ACD/KOC (pH 5.5): 744.31
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.02
ACD/KOC (pH 7.4): 711.84
Polar Surface Area: 70 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 242.3±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000203  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  588.9
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -7.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1462
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6060
   Biowin6 (MITI Non-Linear Model):   0.6588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5260
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 9.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.000938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.0698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3658 E-12 cm3/molecule-sec
      Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.9
      Log Koc:  2.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.602 (BCF = 4.002)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.111E+006  hours   (1.296E+005 days)
    Half-Life from Model Lake : 3.393E+007  hours   (1.414E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00637         20.8         1000       
   Water     26.6            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 672 hr

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