ChemSpider 2D Image | Bis(2,6-dimethylphenyl) terephthalate | C24H22O4

Bis(2,6-dimethylphenyl) terephthalate

  • Molecular FormulaC24H22O4
  • Average mass374.429 Da
  • Monoisotopic mass374.151794 Da
  • ChemSpider ID538825

More details:

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

1,4-Benzenedicarboxylic acid, bis(2,6-dimethylphenyl) ester [ACD/Index Name]
Benzene-1,4-dicarboxylic acid, di(2,6-dimethylphenyl) ester
Bis(2,6-dimethylphenyl) terephthalate [ACD/IUPAC Name]
Bis(2,6-dimethylphenyl)-terephthalat [German] [ACD/IUPAC Name]
Téréphtalate de bis(2,6-diméthylphényle) [French] [ACD/IUPAC Name]
Terephthalic acid bis-(2,6-dimethyl-phenyl) ester
2,6-dimethylphenyl 4-[(2,6-dimethylphenyl)oxycarbonyl]benzoate
300384-92-3 [RN]
AC1LDKA2
AGN-PC-0JTWZK
More...

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

A0841/0039433 [DBID]
AG-690/33072059 [DBID]
BAS 00119340 [DBID]
ZINC02065977 [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: 565.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 289.4±28.5 °C
Index of Refraction: 1.593
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42870.38
ACD/KOC (pH 5.5): 71991.50
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42870.38
ACD/KOC (pH 7.4): 71991.50
Polar Surface Area: 53 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 321.4±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-009  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.01885
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.350E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -5.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1363
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.2766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2616
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  0.258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8146 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.291E+005
      Log Koc:  5.111 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.003E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.004  days   
  Kb Half-Life at pH 7:      20.040  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.140 (BCF = 1.381e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.501E+004  hours   (1042 days)
    Half-Life from Model Lake :  2.73E+005  hours   (1.138E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.108           12.3         1000       
   Water     2.87            900          1000       
   Soil      37.4            1.8e+003     1000       
   Sediment  59.6            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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