ChemSpider 2D Image | toluyl isooctyl phthalate | C23H28O4

toluyl isooctyl phthalate

  • Molecular FormulaC23H28O4
  • Average mass368.466 Da
  • Monoisotopic mass368.198761 Da
  • ChemSpider ID105397

More details:

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

1,2-Benzenedicarboxylic acid, 6-methylheptyl 4-methylphenyl ester [ACD/Index Name]
248-335-3 [EINECS]
6-Methylheptyl 4-methylphenyl phthalate [ACD/IUPAC Name]
6-Methylheptyl-4-methylphenyl-phthalat [German] [ACD/IUPAC Name]
Phtalate de 6-méthylheptyle et de 4-méthylphényle [French] [ACD/IUPAC Name]
toluyl isooctyl phthalate
1-(6-METHYLHEPTYL) 2-(4-METHYLPHENYL) PHTHALATE
1,2-Benzenedicarboxylic acid, isooctyl phenylmethyl ester
27215-22-1 [RN]
30138-75-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 237.2±22.4 °C
Index of Refraction: 1.536
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 63887.25
ACD/KOC (pH 5.5): 95784.79
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 63887.25
ACD/KOC (pH 7.4): 95784.79
Polar Surface Area: 53 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 342.9±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.007584
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -4.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9752
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6078
   Biowin6 (MITI Non-Linear Model):   0.5338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1505
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 11.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.0558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  0.817 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4876 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.972E+004
      Log Koc:  4.902 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.323  days   
  Kb Half-Life at pH 7:     263.232  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.530 (BCF = 3.385e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1697  hours   (70.71 days)
    Half-Life from Model Lake : 1.867E+004  hours   (778.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.17            17.7         1000       
   Water     2.21            900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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