ChemSpider 2D Image | Tetrapropyl 1,2,4,5-benzenetetracarboxylate | C22H30O8

Tetrapropyl 1,2,4,5-benzenetetracarboxylate

  • Molecular FormulaC22H30O8
  • Average mass422.469 Da
  • Monoisotopic mass422.194061 Da
  • ChemSpider ID121488

More details:






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

1,2,4,5-Benzènetétracarboxylate de tétrapropyle [French] [ACD/IUPAC Name]
1,2,4,5-Benzenetetracarboxylic acid, tetrapropyl ester [ACD/Index Name]
Tetrapropyl 1,2,4,5-benzenetetracarboxylate [ACD/IUPAC Name]
Tetrapropyl benzene-1,2,4,5-tetracarboxylate
Tetrapropyl-1,2,4,5-benzoltetracarboxylat [German] [ACD/IUPAC Name]
1,2,4,5-Benzenetetracarboxylic acid tetrapropyl ester
1,2,4,5-Benzene-tetracarboxylic acid tetrapropyl EsTEr
3143-08-6 [RN]
Tetrapropyl pyromellitate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 203.5±27.4 °C
Index of Refraction: 1.504
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10703.37
ACD/KOC (pH 5.5): 26663.68
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10703.37
ACD/KOC (pH 7.4): 26663.68
Polar Surface Area: 105 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 373.1±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.0711
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-011  atm-m3/mole
   Group Method:   9.30E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.600E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2431
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8264  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2436
   Biowin6 (MITI Non-Linear Model):   0.9795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2223
 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):  3.68E-005 Pa (2.76E-007 mm Hg)
  Log Koa (Koawin est  ): 13.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0815 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.746 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6273 E-12 cm3/molecule-sec
      Half-Life =     0.847 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.616E+005
      Log Koc:  5.664 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.443E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.330  days   
  Kb Half-Life at pH 7:      23.302  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.352 (BCF = 225)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.294E+008  hours   (5.392E+006 days)
    Half-Life from Model Lake : 1.412E+009  hours   (5.882E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000603        20.3         1000       
   Water     11.1            360          1000       
   Soil      67.1            720          1000       
   Sediment  21.8            3.24e+003    0          
     Persistence Time: 980 hr




                    

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