ChemSpider 2D Image | butyrin | C15H26O6

butyrin

  • Molecular FormulaC15H26O6
  • Average mass302.363 Da
  • Monoisotopic mass302.172943 Da
  • ChemSpider ID13849665

More details:



Featured data source



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

1,2,3-Propanetriyl tributanoate [ACD/IUPAC Name]
1,2,3-Propantriyl-tributanoat [German] [ACD/IUPAC Name]
1,2,3-Tributyrylglycerol
200-451-5 [EINECS]
2223
60-01-5 [RN]
Butanoic acid, 1,2,3-propanetriyl ester [ACD/Index Name]
butyrin [Wiki]
ET7350000
glycerol tributyrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

113026_ALDRICH [DBID]
AI3-01776 [DBID]
AIDS142910 [DBID]
AIDS-142910 [DBID]
BRN 1714746 [DBID]
C13870 [DBID]
FEMA No. 2223 [DBID]
HSDB 878 [DBID]
NCI60_021427 [DBID]
NSC 661583 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11830
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid. ChEBI CHEBI:35020
  • Gas Chromatography
    • Retention Index (Kovats):

      1950 (estimated with error: 47) NIST Spectra mainlib_227990, replib_281196, replib_132934
    • Retention Index (Normal Alkane):

      1812 (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: 180 C; CAS no: 60015; 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
      1813 (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: 170 C; CAS no: 60015; 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
      1815 (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: 60015; 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
      1816 (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: 60015; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 307.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 173.9±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.88
ACD/KOC (pH 5.5): 992.65
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.88
ACD/KOC (pH 7.4): 992.65
Polar Surface Area: 79 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 287.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    MP  (exp database):  -75 deg C
    BP  (exp database):  307.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.74
       log Kow used: 3.31 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  133 mg/L (37 deg C)
        Exper. Ref:  FUNASAKI,N ET AL. (1976)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.614 mg/L
    Wat Sol (Exper. database match) =  133.00
       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 :   9.59E-009  atm-m3/mole
   Group Method:   4.06E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -6.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.717
      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)    :   1.1897
   Biowin6 (MITI Non-Linear Model):   0.9893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1550
 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):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 9.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.0928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3890 E-12 cm3/molecule-sec
      Half-Life =     0.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2175
      Log Koc:  3.337 

 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 = 1.848 (BCF = 70.53)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.508E+006  hours   (1.045E+005 days)
    Half-Life from Model Lake : 2.736E+007  hours   (1.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00706         19.2         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.497           3.24e+003    0          
     Persistence Time: 779 hr




                    

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