ChemSpider 2D Image | Diisononyl hexahydrophthalate | C26H48O4

Diisononyl hexahydrophthalate

  • Molecular FormulaC26H48O4
  • Average mass424.657 Da
  • Monoisotopic mass424.355255 Da
  • ChemSpider ID9699466

More details:






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

1,2-Cyclohexanedicarboxylate de bis(7-méthyloctyle) [French] [ACD/IUPAC Name]
1,2-Cyclohexanedicarboxylic acid, bis(7-methyloctyl) ester [ACD/Index Name]
166412-78-8 [RN]
Bis(7-methyloctyl) 1,2-cyclohexanedicarboxylate [ACD/IUPAC Name]
Bis(7-methyloctyl)-1,2-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
Diisononyl hexahydrophthalate
[166412-78-8]
1,2-BIS(7-METHYLOCTYL) CYCLOHEXANE-1,2-DICARBOXYLATE
1,2-cyclohexane dicarboxylic acid diisononyl ester
1,2-cyclohexane dicarboxylic acid dinonyl ester branched and linear
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H26MNT7GT7 [DBID]
UNII:H26MNT7GT7 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 229.6±20.2 °C
Index of Refraction: 1.466
Molar Refractivity: 123.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.69
ACD/LogD (pH 5.5): 8.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1223885.75
ACD/LogD (pH 7.4): 8.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1223885.75
Polar Surface Area: 53 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 446.5±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) =  9.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-007  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  8.827e-006
       log Kow used: 9.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2782e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-005  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.090E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.82  (KowWin est)
  Log Kaw used:  -2.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8937
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7333
   Biowin6 (MITI Non-Linear Model):   0.7063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4405
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7201 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.672E+005
      Log Koc:  5.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.942E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.131  years  
  Kb Half-Life at pH 7:      11.307  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      53.66  hours   (2.236 days)
    Half-Life from Model Lake :      758.2  hours   (31.59 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.101           8.36         1000       
   Water     1.86            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.2e+003 hr




                    

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