ChemSpider 2D Image | Diacetin | C7H12O5

Diacetin

  • Molecular FormulaC7H12O5
  • Average mass176.167 Da
  • Monoisotopic mass176.068466 Da
  • ChemSpider ID59412

More details:

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

1,2,3-Propanetriol 1,2-Diacetate
1,2,3-Propanetriol, 1,2-diacetate [ACD/Index Name]
1,2-Diacetylglycerol
102-62-5 [RN]
2-(Acetyloxy)-1-(hydroxymethyl)ethyl acetate
246-941-2 [EINECS]
3-Hydroxy-1,2-propandiyl-diacetat [German] [ACD/IUPAC Name]
3-Hydroxy-1,2-propanediyl diacetate [ACD/IUPAC Name]
3-Hydroxypropane-1,2-diyl diacetate
9W955270ZW
More...

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

AI3-00676 [DBID]
BRN 1775840 [DBID]
Estol 1582 [DBID]
Estol 1583 [DBID]
FEMA No. 2370 [DBID]
NSC 2348 [DBID]
NSC2348 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1230 (estimated with error: 89) NIST Spectra mainlib_133770, replib_132974

    • Retention Index (Linear):

      2299 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; Start time: 2 min; CAS no: 25395317; Active phase: DB-FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Charles, M.; Martin, B.; Ginies, C.; Etievant, P.; Coste, G.; Guichard, E., Potent aroma compounds of two red wine vinegars, J. Agric. Food Chem., 48, 2000, 70-77.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 240.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.5±6.0 kJ/mol
Flash Point: 90.7±11.7 °C
Index of Refraction: 1.444
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.34
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.34
Polar Surface Area: 73 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 148.9±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00181  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  259 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.577e+005
       log Kow used: -0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-011  atm-m3/mole
   Group Method:   1.58E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.379E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -8.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1708
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2502  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0856
   Biowin6 (MITI Non-Linear Model):   0.9842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0395
 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):  0.241 Pa (0.00181 mm Hg)
  Log Koa (Koawin est  ): 8.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  5.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000449 
       Mackay model           :  0.000993 
       Octanol/air (Koa) model:  0.00408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7793 E-12 cm3/molecule-sec
      Half-Life =     0.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.659  days   
  Kb Half-Life at pH 7:     226.589  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.918E+008  hours   (2.049E+007 days)
    Half-Life from Model Lake : 5.366E+009  hours   (2.236E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.57e-005       23.8         1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr

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