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Search term: MF = 'C_{7}H_{12}O_{4}'

ChemSpider 2D Image | 1,2-Diacetoxypropane | C7H12O4

1,2-Diacetoxypropane

  • Molecular FormulaC7H12O4
  • Average mass160.168 Da
  • Monoisotopic mass160.073563 Da
  • ChemSpider ID11698

More details:






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

1,2-Diacetoxypropane
1,2-Propandiyl-diacetat [German] [ACD/IUPAC Name]
1,2-Propanediol Diacetate
1,2-Propanediol, diacetate [ACD/Index Name]
1,2-Propanediyl diacetate [ACD/IUPAC Name]
1VOY1&1OV1 [WLN]
210-817-6 [EINECS]
4-02-00-00220 [Beilstein]
5Z492UNF9O
623-84-7 [RN]
More...

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

528072_ALDRICH [DBID]
AI3-14910 [DBID]
BRN 1768914 [DBID]
HSDB 5507 [DBID]
NSC 75843 [DBID]
NSC75843 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      988 (estimated with error: 47) NIST Spectra mainlib_352279
      1545 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 623847; Active phase: BP-20; Data type: Kovats RI; Authors: Wyllie, S.G.; Leach, D.N., Aroma volatiles of Cucumis melo cv. golden crispy, J. Agric. Food Chem., 38, 1990, 2042-2044.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1526.2 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 623847; Active phase: HP-Wax; Data type: Normal alkane RI; Authors: Gallet, G.; Erlandsson, B.; Albertsson, A.-C.; Karlsson, S., Thermal oxidation of poly(ethylene oxide-propylene oxide-ethylene oxide) triblock copolymer: focus on low molecular weight degradation products, Polym. Degrad. Stab., 77, 2002, 55-66.) NIST Spectra nist ri
    • Retention Index (Linear):

      1000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 50 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1001 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 90 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1002 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      996 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 90 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 70 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 90 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      997 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 50 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      998 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 70 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 90 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      999 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 4 K/min; Start T: 70 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 6 K/min; Start T: 50 C; CAS no: 623847; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Linear RI; Authors: Gnauck, R., Gaschromatographische Trennung und Identifizierung Polyfunktioneller Polyetheralkohole, J. Chromatogr., 284, 1984, 87-96.) NIST Spectra nist ri
      1018.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 623847; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 189.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 84.3±18.2 °C
Index of Refraction: 1.416
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 55.11
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 55.11
Polar Surface Area: 53 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 151.4±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.578  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  190.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.356e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37666 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-007  atm-m3/mole
   Group Method:   1.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.983E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -4.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0197
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1256  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9231
   Biowin6 (MITI Non-Linear Model):   0.9602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8012
 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):  70.1 Pa (0.526 mm Hg)
  Log Koa (Koawin est  ): 5.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-008 
       Octanol/air (Koa) model:  5.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-006 
       Mackay model           :  3.42E-006 
       Octanol/air (Koa) model:  4.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9076 E-12 cm3/molecule-sec
      Half-Life =     1.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-006 (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 :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.195  days   
  Kb Half-Life at pH 7:       1.402  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5371  hours   (223.8 days)
    Half-Life from Model Lake :  5.87E+004  hours   (2446 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            43.5         1000       
   Water     39.8            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0773          3.24e+003    0          
     Persistence Time: 460 hr




                    

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