ChemSpider 2D Image | MB2700000 | C21H38O6

MB2700000

  • Molecular FormulaC21H38O6
  • Average mass386.523 Da
  • Monoisotopic mass386.266846 Da
  • ChemSpider ID11633

More details:

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

1,2,3-Propanetriyl trihexanoate [ACD/IUPAC Name]
1,2,3-Propantriyl-trihexanoat [German] [ACD/IUPAC Name]
1,2,3-Tricaproylglycerol
1,2,3-Trihexanoyl Glycerol
210-701-5 [EINECS]
4-02-00-00926 [Beilstein]
621-70-5 [RN]
Glycerol tricapronate
GLYCEROL TRIHEXANOATE
Hexanoic acid, 1,2,3-propanetriyl ester [ACD/Index Name]
More...

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

1806732 [DBID]
EZ1Y9R895Y [DBID]
AI3-07948 [DBID]
BRN 1806732 [DBID]
NSC 406885 [DBID]
NSC406885 [DBID]
T0888_SIGMA [DBID]
UNII:EZ1Y9R895Y [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: 429.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 180.2±19.6 °C
Index of Refraction: 1.454
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 44466.81
ACD/KOC (pH 5.5): 73900.38
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 44466.81
ACD/KOC (pH 7.4): 73900.38
Polar Surface Area: 79 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 386.0±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-006  (Modified Grain method)
    MP  (exp database):  -60 deg C
    BP  (exp database):  > 200 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01684
       log Kow used: 6.26 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.45 mg/L (37 deg C)
        Exper. Ref:  FUNASAKI,N ET AL. (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035731 mg/L
    Wat Sol (Exper. database match) =  0.45
       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 :   5.25E-008  atm-m3/mole
   Group Method:   3.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -5.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4114
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6606  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.7842  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2358
   Biowin6 (MITI Non-Linear Model):   0.9908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3577
 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):  0.00106 Pa (7.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0926 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8673 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.562E+004
      Log Koc:  4.933 

 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 = 2.617 (BCF = 414.3)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.575E+005  hours   (1.49E+004 days)
    Half-Life from Model Lake :   3.9E+006  hours   (1.625E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.0562          11.7         1000       
   Water     7.17            208          1000       
   Soil      48.4            416          1000       
   Sediment  44.3            1.87e+003    0          
     Persistence Time: 752 hr

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