ChemSpider 2D Image | MONO(2-ETHYLHEXYL) TEREPHTHALATE | C16H22O4

MONO(2-ETHYLHEXYL) TEREPHTHALATE

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID136267

More details:

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

1,4-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester [ACD/Index Name]
155603-50-2 [RN]
4-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid
4-{[(2-Ethylhexyl)oxy]carbonyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(2-Ethylhexyl)oxy]carbonyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(2-éthylhexyl)oxy]carbonyl}benzoïque [French] [ACD/IUPAC Name]
MONO(2-ETHYLHEXYL) TEREPHTHALATE
1,4-BENZENEDICARBOXYLIC ACID MONO(2-ETHYLHEXYL) ESTER
1,4-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester (9CI)
1,4-BENZENEDICARBOXYLIC ACID,MONO(2-ETHYLHEXYL) ESTER
More...

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

MRK5E97B18 [DBID]
UNII:MRK5E97B18 [DBID]
CCRIS 7053 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 410.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 144.8±17.5 °C
    Index of Refraction: 1.517
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 147.84
    ACD/KOC (pH 5.5): 398.83
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 7.55
    ACD/KOC (pH 7.4): 20.36
    Polar Surface Area: 64 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 255.8±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-005 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):  0.7606
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-009  atm-m3/mole
   Group Method:   1.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -6.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0745
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8349
   Biowin6 (MITI Non-Linear Model):   0.8753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3790
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5984 E-12 cm3/molecule-sec
      Half-Life =     0.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  453.5
      Log Koc:  2.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.728E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.428  days   
  Kb Half-Life at pH 7:       1.271  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.909E+005  hours   (2.045E+004 days)
    Half-Life from Model Lake : 5.355E+006  hours   (2.231E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0308          22.1         1000       
   Water     12.4            360          1000       
   Soil      71.1            720          1000       
   Sediment  16.5            3.24e+003    0          
     Persistence Time: 910 hr

    Click to predict properties on the Chemicalize site


    Advertisement