ChemSpider 2D Image | 2,2'-[1,4-Butanediylbis(oxycarbonyl)]dibenzoic acid | C20H18O8

2,2'-[1,4-Butanediylbis(oxycarbonyl)]dibenzoic acid

  • Molecular FormulaC20H18O8
  • Average mass386.352 Da
  • Monoisotopic mass386.100159 Da
  • ChemSpider ID1701054

More details:






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

1,2-Benzenedicarboxylic acid, 2,2'-(1,4-butanediyl) ester [ACD/Index Name]
2,2'-[1,4-Butandiylbis(oxycarbonyl)]dibenzoesäure [German] [ACD/IUPAC Name]
2,2'-[1,4-Butanediylbis(oxycarbonyl)]dibenzoic acid [ACD/IUPAC Name]
Acide 2,2'-[1,4-butanediylbis(oxycarbonyl)]dibenzoïque [French] [ACD/IUPAC Name]
34692-88-1 [RN]

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

MLS000111077 [DBID]
SMR000107004 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 630.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 224.6±23.6 °C
Index of Refraction: 1.599
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 284.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    Subcooled liquid VP: 2.52E-009 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):  4.876
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-017  atm-m3/mole
   Group Method:   2.03E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -15.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2657
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7637  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2675
   Biowin6 (MITI Non-Linear Model):   0.9788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0515
 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):  3.36E-007 Pa (2.52E-009 mm Hg)
  Log Koa (Koawin est  ): 18.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93 
       Octanol/air (Koa) model:  9.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8862 E-12 cm3/molecule-sec
      Half-Life =     1.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2436
      Log Koc:  3.387 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.669E+015  hours   (2.362E+014 days)
    Half-Life from Model Lake : 6.184E+016  hours   (2.577E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.91e-009       32.5         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.567           3.24e+003    0          
     Persistence Time: 783 hr




                    

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