ChemSpider 2D Image | 5-Methyl-1,3-phenylene bis(3,4-dimethoxybenzoate) | C25H24O8

5-Methyl-1,3-phenylene bis(3,4-dimethoxybenzoate)

  • Molecular FormulaC25H24O8
  • Average mass452.453 Da
  • Monoisotopic mass452.147125 Da
  • ChemSpider ID849342

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

5-Methyl-1,3-phenylen-bis(3,4-dimethoxybenzoat) [German] [ACD/IUPAC Name]
5-Methyl-1,3-phenylene bis(3,4-dimethoxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 5-methyl-1,3-phenylene ester [ACD/Index Name]
Bis(3,4-diméthoxybenzoate) de 5-méthyl-1,3-phénylène [French] [ACD/IUPAC Name]
[3-(3,4-dimethoxybenzoyl)oxy-5-methylphenyl] 3,4-dimethoxybenzoate
3-((3,4-DIMETHOXYBENZOYL)OXY)-5-METHYLPHENYL 3,4-DIMETHOXYBENZOATE
3-(3,4-dimethoxyphenylcarbonyloxy)-5-methylphenyl 3,4-dimethoxybenzoate
302803-60-7 [RN]
5-methylbenzene-1,3-diyl bis(3,4-dimethoxybenzoate)
AC1LJTR7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00624218 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 595.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 256.0±30.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 121.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2418.26
    ACD/KOC (pH 5.5): 9194.07
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2418.26
    ACD/KOC (pH 7.4): 9194.07
    Polar Surface Area: 90 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 368.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-011  (Modified Grain method)
    Subcooled liquid VP: 8.63E-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):  0.1649
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.282E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -10.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4628
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1724  (months      )
   Biowin4 (Primary Survey Model) :   3.8928  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9515
   Biowin6 (MITI Non-Linear Model):   0.7527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3429
 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):  1.15E-006 Pa (8.63E-009 mm Hg)
  Log Koa (Koawin est  ): 15.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7820 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.447E+005
      Log Koc:  5.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.622E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.060  days   
  Kb Half-Life at pH 7:      30.600  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.853 (BCF = 712.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.015E+009  hours   (1.256E+008 days)
    Half-Life from Model Lake :  3.29E+010  hours   (1.371E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.000256        6            1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.45            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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