ChemSpider 2D Image | Diisoheptyl phthalate | C22H34O4

Diisoheptyl phthalate

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID513939

More details:






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

1,2-Benzenedicarboxylic acid, bis(5-methylhexyl) ester [ACD/Index Name]
276-158-1 [EINECS]
71888-89-6 [RN]
bis(5-methylhexyl) benzene-1,2-dicarboxylate
Bis(5-methylhexyl) phthalate [ACD/IUPAC Name]
Bis(5-methylhexyl)-phthalat [German] [ACD/IUPAC Name]
Diisoheptyl phthalate
Phtalate de bis(5-méthylhexyle) [French] [ACD/IUPAC Name]
phthalic acid diheptyl ester
Phthalic acid, bis-iso-heptyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9JJP9B98FG [DBID]
376671_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 363.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 192.4±8.5 °C
Index of Refraction: 1.490
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 44467.06
ACD/KOC (pH 5.5): 73900.70
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 44467.06
ACD/KOC (pH 7.4): 73900.70
Polar Surface Area: 53 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 364.1±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-006  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.002446
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   5.11E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9233
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7826  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6496
   Biowin6 (MITI Non-Linear Model):   0.6786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 10.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7385 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.037E+004
      Log Koc:  4.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.749 (BCF = 560.9)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      220.1  hours   (9.17 days)
    Half-Life from Model Lake :       2561  hours   (106.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.175           14.5         1000       
   Water     1.98            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

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