ChemSpider 2D Image | YK6000000 | C12H20O6

YK6000000

  • Molecular FormulaC12H20O6
  • Average mass260.284 Da
  • Monoisotopic mass260.125977 Da
  • ChemSpider ID8433

More details:

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

1,2,3-Propanetriol, tripropanoate [ACD/Index Name]
1,2,3-Propanetriyl tripropanoate [ACD/IUPAC Name]
1,2,3-Propantriyl-tripropanoat [German] [ACD/IUPAC Name]
1,3-bis(propanoyloxy)propan-2-yl propanoate
139-45-7 [RN]
205-365-1 [EINECS]
Glyceryl tripropanoate
Glyceryl tripropionate
MFCD00027005
Propane-1,2,3-triyl tripropanoate
More...

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

3286 [DBID]
F8L8EVQ6QB [DBID]
AI3-07939 [DBID]
BRN 1713645 [DBID]
FEMA No. 3286 [DBID]
NSC 36744 [DBID]
NSC36744 [DBID]
UNII:F8L8EVQ6QB [DBID]
UNII-F8L8EVQ6QB [DBID]
W328618_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1652 (estimated with error: 47) NIST Spectra mainlib_232663, replib_36330, replib_132935

    • Retention Index (Normal Alkane):

      1565 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 139457; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Leol'ko, A.S.; Krasnykh, E.L.; Levanova, S.L.; Kukushkin, I.K., Synthesis and identification of glycerol esters, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 50(4), 2007, 125-127.) NIST Spectra nist ri
      1567 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 139457; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Leol'ko, A.S.; Krasnykh, E.L.; Levanova, S.L.; Kukushkin, I.K., Synthesis and identification of glycerol esters, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 50(4), 2007, 125-127.) NIST Spectra nist ri
      1569 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 139457; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Leol'ko, A.S.; Krasnykh, E.L.; Levanova, S.L.; Kukushkin, I.K., Synthesis and identification of glycerol esters, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 50(4), 2007, 125-127.) NIST Spectra nist ri
      1571 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 139457; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Leol'ko, A.S.; Krasnykh, E.L.; Levanova, S.L.; Kukushkin, I.K., Synthesis and identification of glycerol esters, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 50(4), 2007, 125-127.) NIST Spectra nist ri
      1546 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.28 mm; Column length: 40 m; Column type: Capillary; Description: 75C =>3C/min =>190C(25min) =>3C/min =>210C; CAS no: 139457; Active phase: SF-96; Data type: Normal alkane RI; Authors: Kawasaki, W.; Matsui, K.; Akakabe, Y.; Itai, N.; Kajiwara, T., Long-chain aldehyde-forming activity in tobacco leaves, Phytochemistry, 49(6), 1998, 1565-1568.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 290.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 120.8±18.2 °C
Index of Refraction: 1.443
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.73
ACD/KOC (pH 5.5): 150.50
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.73
ACD/KOC (pH 7.4): 150.50
Polar Surface Area: 79 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 237.4±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00361  (Modified Grain method)
    BP  (exp database):  175-176 @ 20 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  560.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3070 mg/L (37 deg C)
        Exper. Ref:  FUNASAKI,N ET AL. (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1638.7 mg/L
    Wat Sol (Exper. database match) =  3070.00
       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 :   4.10E-009  atm-m3/mole
   Group Method:   1.44E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -6.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1462
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0446  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1591  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1666
   Biowin6 (MITI Non-Linear Model):   0.9885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0770
 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):  0.481 Pa (0.00361 mm Hg)
  Log Koa (Koawin est  ): 8.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-006 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000225 
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  0.00805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7427 E-12 cm3/molecule-sec
      Half-Life =     1.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  346.7
      Log Koc:  2.540 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.210E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.397  days   
  Kb Half-Life at pH 7:     153.967  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.714 (BCF = 5.175)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.56E+006  hours   (2.733E+005 days)
    Half-Life from Model Lake : 7.156E+007  hours   (2.982E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00284         26.4         1000       
   Water     24.7            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 691 hr

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