ChemSpider 2D Image | MFCD00048387 | C22H42O4

MFCD00048387

  • Molecular FormulaC22H42O4
  • Average mass370.566 Da
  • Monoisotopic mass370.308319 Da
  • ChemSpider ID60293

More details:






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

105-96-4 [RN]
1330-86-5 [RN]
203-348-3 [EINECS]
Adipate de bis(6-méthylheptyle) [French] [ACD/IUPAC Name]
Adipic acid, diisooctyl ester
Bis(6-methylheptyl) adipate [ACD/IUPAC Name]
bis(6-methylheptyl) hexanedioate
Bis(6-methylheptyl)adipat [German] [ACD/IUPAC Name]
diisooctyl adipate
Hexanedioic acid, 1,6-diisooctyl ester
More...

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

1PN0D86IXJ [DBID]
HSDB 5813 [DBID]
UNII-1PN0D86IXJ [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2414 (estimated with error: 47) NIST Spectra mainlib_133243
    • Retention Index (Normal Alkane):

      2444 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1330865; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 382.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 168.9±17.4 °C
Index of Refraction: 1.451
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 279328.97
ACD/KOC (pH 5.5): 275362.13
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 279328.97
ACD/KOC (pH 7.4): 275362.13
Polar Surface Area: 53 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 399.4±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0005452
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-005  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -2.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9195
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8893
   Biowin6 (MITI Non-Linear Model):   0.9316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8937
 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):  0.00353 Pa (2.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000849 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0298 
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9605 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0467 (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 :  1.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.431  days   
  Kb Half-Life at pH 7:       2.065  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.782 (BCF = 60.52)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      54.88  hours   (2.287 days)
    Half-Life from Model Lake :      760.1  hours   (31.67 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.14            10.7         1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

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