ChemSpider 2D Image | Bis[4-(methoxycarbonyl)phenyl] terephthalate | C24H18O8

Bis[4-(methoxycarbonyl)phenyl] terephthalate

  • Molecular FormulaC24H18O8
  • Average mass434.395 Da
  • Monoisotopic mass434.100159 Da
  • ChemSpider ID14346532

More details:






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

1,4-Benzenedicarboxylic acid, bis[4-(methoxycarbonyl)phenyl] ester [ACD/Index Name]
Bis[4-(methoxycarbonyl)phenyl] terephthalate [ACD/IUPAC Name]
Bis[4-(methoxycarbonyl)phenyl]-terephthalat [German] [ACD/IUPAC Name]
Téréphtalate de bis[4-(méthoxycarbonyl)phényle] [French] [ACD/IUPAC Name]
[99328-23-1] [RN]
1,4-bis[4-(methoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
99328-23-1 [RN]
bis(4-methoxycarbonylphenyl) benzene-1,4-dicarboxylate
Bis(4-methoxycarbonylphenyl) Terephthalate
Bis(4-Methoxycarbonylphenyl)Terephthalate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 605.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 262.4±30.2 °C
Index of Refraction: 1.597
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4492.99
ACD/KOC (pH 5.5): 14324.45
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4492.99
ACD/KOC (pH 7.4): 14324.45
Polar Surface Area: 105 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 332.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  1.133
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.476E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2375
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8000  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1368  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8942
   Biowin6 (MITI Non-Linear Model):   0.7773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2192
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 14.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  27.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4765 E-12 cm3/molecule-sec
      Half-Life =     4.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.573E+006
      Log Koc:  6.197 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.068E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.583  days   
  Kb Half-Life at pH 7:      15.830  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.201 (BCF = 158.8)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.609E+008  hours   (4.004E+007 days)
    Half-Life from Model Lake : 1.048E+010  hours   (4.368E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00198         104          1000       
   Water     15.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  1.24            3.24e+003    0          
     Persistence Time: 790 hr




                    

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