ChemSpider 2D Image | Tricaprilin | C27H50O6

Tricaprilin

  • Molecular FormulaC27H50O6
  • Average mass470.682 Da
  • Monoisotopic mass470.360748 Da
  • ChemSpider ID10393

More details:

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

1,2,3-Propanetriol trioctanoate
1,2,3-Propanetriyl trioctanoate [ACD/IUPAC Name]
1,2,3-Propantriyltrioctanoat
1,2,3-Propantriyl-trioctanoat [German] [ACD/IUPAC Name]
1,2,3-Tricapryloylglycerol
1,2,3-Tri-n-Octanoylglycerol
1,2,3-Trioctanoyl Glycerol
1,2,3-Trioctanoylglycerol
1,3-bis(octanoyloxy)propan-2-yl octanoate
208-686-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1717202 [DBID]
91040_FLUKA [DBID]
BRN 1717202 [DBID]
C13044 [DBID]
D01587 [DBID]
NCGC00091285-01 [DBID]
NSC 4059 [DBID]
NSC4059 [DBID]
T9126_SIGMA [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: 508.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 209.3±21.0 °C
Index of Refraction: 1.458
Molar Refractivity: 132.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 9.33
ACD/LogD (pH 5.5): 9.55
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3711953.25
ACD/LogD (pH 7.4): 9.55
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3711953.25
Polar Surface Area: 79 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 485.0±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) =  9.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0669  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10 deg C
    BP  (exp database):  233 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.524e-005
       log Kow used: 9.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.4 mg/L (37 deg C)
        Exper. Ref:  FUNASAKI,N ET AL. (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6091e-005 mg/L
    Wat Sol (Exper. database match) =  0.40
       Exper. Ref:  FUNASAKI,N ET AL. (1976)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-007  atm-m3/mole
   Group Method:   2.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.719E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.20  (KowWin est)
  Log Kaw used:  -4.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3713
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4746  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6627  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2819
   Biowin6 (MITI Non-Linear Model):   0.9920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5137
 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):  8.44 Pa (0.0633 mm Hg)
  Log Koa (Koawin est  ): 14.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-007 
       Octanol/air (Koa) model:  33.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-005 
       Mackay model           :  2.84E-005 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3455 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.37E+006
      Log Koc:  6.528 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.201E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.063  days   
  Kb Half-Life at pH 7:     250.627  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.962E+004  hours   (2068 days)
    Half-Life from Model Lake : 5.415E+005  hours   (2.256E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.222           8.46         1000       
   Water     5.1             208          1000       
   Soil      37.2            416          1000       
   Sediment  57.5            1.87e+003    0          
     Persistence Time: 788 hr

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