ChemSpider 2D Image | 1,3-Phenylene bis(3,4-dimethoxybenzoate) | C24H22O8

1,3-Phenylene bis(3,4-dimethoxybenzoate)

  • Molecular FormulaC24H22O8
  • Average mass438.427 Da
  • Monoisotopic mass438.131470 Da
  • ChemSpider ID1506779

More details:

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

1,3-Phenylen-bis(3,4-dimethoxybenzoat) [German] [ACD/IUPAC Name]
1,3-Phenylene bis(3,4-dimethoxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 1,3-phenylene ester [ACD/Index Name]
Bis(3,4-diméthoxybenzoate) de 1,3-phénylène [French] [ACD/IUPAC Name]
[3-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
355812-55-4 [RN]
benzene-1,3-diyl bis(3,4-dimethoxybenzoate)

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 613.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 264.7±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 964.23
    ACD/KOC (pH 5.5): 4760.76
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 964.23
    ACD/KOC (pH 7.4): 4760.76
    Polar Surface Area: 90 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 352.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-008 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):  0.593
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4148
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9600
   Biowin6 (MITI Non-Linear Model):   0.7910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6193
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 14.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3057 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.935E+004
      Log Koc:  4.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.116E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.575  days   
  Kb Half-Life at pH 7:      25.746  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.431 (BCF = 270)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.278E+009  hours   (1.366E+008 days)
    Half-Life from Model Lake : 3.576E+010  hours   (1.49E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000189        6.53         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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