ChemSpider 2D Image | Dioctyl terephthalate | C24H38O4

Dioctyl terephthalate

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID56314

More details:






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

1,4-Benzenedicarboxylic acid dioctyl ester
1,4-Benzenedicarboxylic acid, dioctyl ester [ACD/Index Name]
225-091-6 [EINECS]
4654-26-6 [RN]
Di-n-octyl terephthalate
Di-n-octylterephthalate
dioctyl benzene-1,4-dicarboxylate
Dioctyl terephthalate [ACD/IUPAC Name]
Dioctyl-terephthalat [German] [ACD/IUPAC Name]
Téréphtalate de dioctyle [French] [ACD/IUPAC Name]
More...

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

EZS4NL164S [DBID]
BRN 2225100 [DBID]
UNII:EZS4NL164S [DBID]
UNII-EZS4NL164S [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2860 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 230 C; CAS no: 4654266; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 423.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 226.2±9.3 °C
Index of Refraction: 1.490
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.91
ACD/LogD (pH 5.5): 8.79
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1434953.88
ACD/LogD (pH 7.4): 8.79
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1434953.88
Polar Surface Area: 53 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 396.3±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) =  8.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  0.0001787
       log Kow used: 8.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-005  atm-m3/mole
   Group Method:   7.05E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.835E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.54  (KowWin est)
  Log Kaw used:  -3.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1268
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2132  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2803  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9632
   Biowin6 (MITI Non-Linear Model):   0.9355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3673
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5814 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.915E+005
      Log Koc:  5.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.400E-001  L/mol-sec
  Kb Half-Life at pH 8:      57.292  days   
  Kb Half-Life at pH 7:       1.569  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.202 (BCF = 15.92)
       log Kow used: 8.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      166.1  hours   (6.923 days)
    Half-Life from Model Lake :       1978  hours   (82.42 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.331           12.5         1000       
   Water     3.64            360          1000       
   Soil      30.1            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.3e+003 hr




                    

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