ChemSpider 2D Image | Diethyl 2,2'-(1,4-phenylenedicarbonyl)bis(3-oxobutanoate) | C20H22O8

Diethyl 2,2'-(1,4-phenylenedicarbonyl)bis(3-oxobutanoate)

  • Molecular FormulaC20H22O8
  • Average mass390.384 Da
  • Monoisotopic mass390.131470 Da
  • ChemSpider ID2030645

More details:

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

1,4-Benzenedipropanoic acid, α,α'-diacetyl-β,β'-dioxo-, diethyl ester [ACD/Index Name]
2,2'-(1,4-Phénylènedicarbonyl)bis(3-oxobutanoate) de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,2'-(1,4-phenylenedicarbonyl)bis(3-oxobutanoate) [ACD/IUPAC Name]
Diethyl-2,2'-(1,4-phenylendicarbonyl)bis(3-oxobutanoat) [German] [ACD/IUPAC Name]
1,4-Benzenedipropanoic acid, α,α'-diacetyl-β,β'-dioxo-, diethyl ester (en)
82-70-2 [RN]
AC1MCPES
AGN-PC-0KKGWV
AKOS004904698
diethyl 2,2'-(benzene-1,4-diyldicarbonyl)bis(3-oxobutanoate)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 223.4±30.2 °C
Index of Refraction: 1.514
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 67.24
ACD/KOC (pH 5.5): 383.39
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 121 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 319.5±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.59E-007 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):  1.921e+004
       log Kow used: -0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8483e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -17.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9374
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7412
   Biowin6 (MITI Non-Linear Model):   0.6680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3675
 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):  3.45E-005 Pa (2.59E-007 mm Hg)
  Log Koa (Koawin est  ): 16.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0869 
       Octanol/air (Koa) model:  1.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9531 E-12 cm3/molecule-sec
      Half-Life =     2.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  317.6
      Log Koc:  2.502 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+016  hours   (5.965E+014 days)
    Half-Life from Model Lake : 1.562E+017  hours   (6.508E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.73e-012       51.8         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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