ChemSpider 2D Image | glycerol triisobutyrate | C15H26O6

glycerol triisobutyrate

  • Molecular FormulaC15H26O6
  • Average mass302.363 Da
  • Monoisotopic mass302.172943 Da
  • ChemSpider ID76074

More details:

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

1,2,3-Propanetriyl tris(2-methylpropanoate) [ACD/IUPAC Name]
1,2,3-Propantriyl-tris(2-methylpropanoat) [German] [ACD/IUPAC Name]
14295-64-8 [RN]
238-224-8 [EINECS]
glycerol triisobutyrate
Propane-1,2,3-triyl tris(2-methylpropanoate)
Propanoic acid, 2-methyl-, 1,2,3-propanetriyl ester [ACD/Index Name]
Tris(2-méthylpropanoate) de 1,2,3-propanetriyle [French] [ACD/IUPAC Name]
1,3-BIS[(2-METHYLPROPANOYL)OXY]PROPAN-2-YL 2-METHYLPROPANOATE
144696-72-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 327.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 136.6±18.8 °C
Index of Refraction: 1.445
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.91
ACD/KOC (pH 5.5): 628.06
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.91
ACD/KOC (pH 7.4): 628.06
Polar Surface Area: 79 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 288.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.36
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-009  atm-m3/mole
   Group Method:   1.51E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -6.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1261
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9516  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0984  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7424
   Biowin6 (MITI Non-Linear Model):   0.8470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2628
 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):  0.188 Pa (0.00141 mm Hg)
  Log Koa (Koawin est  ): 9.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-005 
       Octanol/air (Koa) model:  0.000771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000576 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  0.0581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1801 E-12 cm3/molecule-sec
      Half-Life =     0.957 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1363
      Log Koc:  3.134 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.233E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.928  days   
  Kb Half-Life at pH 7:     359.275  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.679 (BCF = 47.71)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.742E+005  hours   (2.809E+004 days)
    Half-Life from Model Lake : 7.355E+006  hours   (3.065E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0261          23           1000       
   Water     16.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.333           3.24e+003    0          
     Persistence Time: 769 hr

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