ChemSpider 2D Image | Diisoamyl succinate | C14H26O4

Diisoamyl succinate

  • Molecular FormulaC14H26O4
  • Average mass258.354 Da
  • Monoisotopic mass258.183105 Da
  • ChemSpider ID63149

More details:

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

212-448-6 [EINECS]
818-04-2 [RN]
Bis(3-methylbutyl) succinate [ACD/IUPAC Name]
Bis(3-methylbutyl)-succinat [German] [ACD/IUPAC Name]
Butanedioic acid, bis(3-methylbutyl) ester [ACD/Index Name]
Diisoamyl succinate
Diisopentyl succinate
Succinate de bis(3-méthylbutyle) [French] [ACD/IUPAC Name]
[818-04-2] [RN]
1,4-BIS(3-METHYLBUTYL) BUTANEDIOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-01975 [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: 281.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 122.6±16.9 °C
Index of Refraction: 1.439
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.07
ACD/KOC (pH 5.5): 2352.16
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.07
ACD/KOC (pH 7.4): 2352.16
Polar Surface Area: 53 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 267.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00708  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.649
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-006  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.261E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -3.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9729
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9086  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8278
   Biowin6 (MITI Non-Linear Model):   0.9179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6857
 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):  0.98 Pa (0.00735 mm Hg)
  Log Koa (Koawin est  ): 7.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  1.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000111 
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6561 E-12 cm3/molecule-sec
      Half-Life =     0.845 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  301.5
      Log Koc:  2.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.578E-002  L/mol-sec
  Kb Half-Life at pH 8:     105.865  days   
  Kb Half-Life at pH 7:       2.898  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.524 (BCF = 334)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      703.9  hours   (29.33 days)
    Half-Life from Model Lake :       7814  hours   (325.6 days)

 Removal In Wastewater Treatment:
    Total removal:              39.45  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.01  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            20.3         1000       
   Water     22.6            360          1000       
   Soil      71.6            720          1000       
   Sediment  4.37            3.24e+003    0          
     Persistence Time: 502 hr

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