ChemSpider 2D Image | Triisovalerin | C18H32O6

Triisovalerin

  • Molecular FormulaC18H32O6
  • Average mass344.443 Da
  • Monoisotopic mass344.219879 Da
  • ChemSpider ID62496

More details:

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

1,2,3-Propanetriyl tris(3-methylbutanoate) [ACD/IUPAC Name]
1,2,3-Propantriyl-tris(3-methylbutanoat) [German] [ACD/IUPAC Name]
210-645-1 [EINECS]
620-63-3 [RN]
Butanoic acid, 3-methyl-, 1,2,3-propanetriyl ester [ACD/Index Name]
Propane-1,2,3-triyl tris(3-methylbutanoate)
Triisovalerin
Tris(3-méthylbutanoate) de 1,2,3-propanetriyle [French] [ACD/IUPAC Name]
[2-(3-methylbutanoyloxy)-1-(3-methylbutanoyloxymethyl)ethyl] 3-methylbutanoate
1,2,3-Propanetriyl 3-methylbutanoate
More...

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

451HEL00B1 [DBID]
BRN 1804184 [DBID]
NSC 4048 [DBID]
NSC4048 [DBID]
UNII:451HEL00B1 [DBID]
UNII-451HEL00B1 [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: 332.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 156.9±18.8 °C
Index of Refraction: 1.449
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 544.10
ACD/KOC (pH 5.5): 3160.83
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 544.10
ACD/KOC (pH 7.4): 3160.83
Polar Surface Area: 79 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 337.6±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000342  (Modified Grain method)
    BP  (exp database):  332.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8496
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-008  atm-m3/mole
   Group Method:   1.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.824E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -6.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1061
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8586  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0377  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7655
   Biowin6 (MITI Non-Linear Model):   0.8563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3408
 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):  0.0456 Pa (0.000342 mm Hg)
  Log Koa (Koawin est  ): 10.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-005 
       Octanol/air (Koa) model:  0.00973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00237 
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  0.438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6030 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8037
      Log Koc:  3.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.607E-002  L/mol-sec
  Kb Half-Life at pH 8:      93.202  days   
  Kb Half-Life at pH 7:       2.552  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.813 (BCF = 650.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.46E+005  hours   (2.275E+004 days)
    Half-Life from Model Lake : 5.957E+006  hours   (2.482E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0317          14.6         1000       
   Water     14.8            360          1000       
   Soil      78.7            720          1000       
   Sediment  6.45            3.24e+003    0          
     Persistence Time: 817 hr

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