ChemSpider 2D Image | WZ0883500 | C24H38O4

WZ0883500

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID21471

More details:

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

1,4-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester [ACD/Index Name]
229-176-9 [EINECS]
6422-86-2 [RN]
bis(2-ethylhexyl) benzene-1,4-dicarboxylate
Bis(2-ethylhexyl) terephthalate [ACD/IUPAC Name]
Bis(2-ethylhexyl)-terephthalat [German] [ACD/IUPAC Name]
di-(2-ethylhexyl) terephthalate
di(2-ethylhexyl)terephthalate
DIETHYLHEXYL TEREPHTHALATE
MFCD00072256
More...

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

4VS908W98L [DBID]
UNII:4VS908W98L [DBID]
525189_ALDRICH [DBID]
525251_ALDRICH [DBID]
538302_ALDRICH [DBID]
AI3-17104 [DBID]
BRN 2302822 [DBID]
CCRIS 7052 [DBID]
HSDB 6150 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 400.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 208.4±8.5 °C
Index of Refraction: 1.489
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.55
ACD/LogD (pH 5.5): 8.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 698923.25
ACD/LogD (pH 7.4): 8.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 698923.25
Polar Surface Area: 53 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 397.1±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) =  8.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    MP  (exp database):  -48 deg C
    BP  (exp database):  383 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002387
       log Kow used: 8.39 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4 mg/L (20 deg C)
        Exper. Ref:  EASTMAN KODAK; MSDS (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012776 mg/L
    Wat Sol (Exper. database match) =  4.00
       Exper. Ref:  EASTMAN KODAK; MSDS (1980)

 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:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.607E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.39  (KowWin est)
  Log Kaw used:  -3.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.707
      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)    :   0.6650
   Biowin6 (MITI Non-Linear Model):   0.6892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2275
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 11.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9554 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.621E+005
      Log Koc:  5.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.563E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.338  days   
  Kb Half-Life at pH 7:       1.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.403 (BCF = 25.31)
       log Kow used: 8.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      115.5  hours   (4.811 days)
    Half-Life from Model Lake :       1425  hours   (59.38 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       0.378           11.7         1000       
   Water     3.75            360          1000       
   Soil      28              720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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