ChemSpider 2D Image | Diisoamyl adipate | C16H30O4

Diisoamyl adipate

  • Molecular FormulaC16H30O4
  • Average mass286.407 Da
  • Monoisotopic mass286.214417 Da
  • ChemSpider ID21623

More details:

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

1,6-Bis(3-methylbutyl) hexanedioate
6624-70-0 [RN]
Adipate de bis(3-méthylbutyle) [French] [ACD/IUPAC Name]
Bis(3-methylbutyl) adipate [ACD/IUPAC Name]
Bis(3-methylbutyl)adipat [German] [ACD/IUPAC Name]
Diisoamyl adipate
Hexanedioic acid, bis(3-methylbutyl) ester [ACD/Index Name]
Hexanedioic acid, bis(3-methylbutyl) ester (9CI)
Adipic acid bis(3-methylbutyl) ester
Adipic acid, di(3-methylbutyl) ester
More...

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

BRN 1794641 [DBID]
NSC 53822 [DBID]
NSC53822 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 134.9±17.4 °C
Index of Refraction: 1.443
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1426.58
ACD/KOC (pH 5.5): 6301.48
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1426.58
ACD/KOC (pH 7.4): 6301.48
Polar Surface Area: 53 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 300.4±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00147  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5672
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-006  atm-m3/mole
   Group Method:   2.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.767E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -3.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9596
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8924  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8432
   Biowin6 (MITI Non-Linear Model):   0.9216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7377
 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):  0.196 Pa (0.00147 mm Hg)
  Log Koa (Koawin est  ): 8.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  9.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000553 
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.00748 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4822 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1026
      Log Koc:  3.011 

 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 = 2.280 (BCF = 190.5)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      371.5  hours   (15.48 days)
    Half-Life from Model Lake :       4194  hours   (174.8 days)

 Removal In Wastewater Treatment:
    Total removal:              82.42  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.69  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            16.6         1000       
   Water     16.2            360          1000       
   Soil      56.3            720          1000       
   Sediment  26.5            3.24e+003    0          
     Persistence Time: 625 hr

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