ChemSpider 2D Image | Triformin | C6H8O6

Triformin

  • Molecular FormulaC6H8O6
  • Average mass176.124 Da
  • Monoisotopic mass176.032089 Da
  • ChemSpider ID4573731

More details:






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

1,2,3-Propanetriol, triformate [ACD/Index Name]
1,2,3-Propanetriyl triformate [ACD/IUPAC Name]
1,2,3-Propantriyltriformiat [German] [ACD/IUPAC Name]
Propane-1,2,3-triyl triformate
Triformiate de 1,2,3-propanetriyle [French] [ACD/IUPAC Name]
Triformin [Wiki]
1,2,3-Propanetriol, 1,2,3-triformate
32765-69-8 [RN]
D014280
Glycerol, triformate
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1114 (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: 32765698; 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
      1116 (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: 32765698; 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
      1118 (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: 120 C; CAS no: 32765698; 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
      1120 (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: 110 C; CAS no: 32765698; 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: 1.3±0.1 g/cm3
Boiling Point: 291.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 128.9±23.2 °C
Index of Refraction: 1.426
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.47
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.47
Polar Surface Area: 79 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 139.0±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) =  -1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.737  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.109e+005
       log Kow used: -1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1661e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-009  atm-m3/mole
   Group Method:   2.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.403E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.28  (KowWin est)
  Log Kaw used:  -6.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1862
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2306  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2805  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2675
   Biowin6 (MITI Non-Linear Model):   0.9961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2378
 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):  89.5 Pa (0.671 mm Hg)
  Log Koa (Koawin est  ): 5.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  7.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  5.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3723 E-12 cm3/molecule-sec
      Half-Life =     1.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.01
      Log Koc:  1.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.573E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.542  hours  
  Kb Half-Life at pH 7:       1.059  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.899E+006  hours   (1.208E+005 days)
    Half-Life from Model Lake : 3.163E+007  hours   (1.318E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0063          30.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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