UNII:1NA86SF2H2 C5H10O4 structure

Flashcard maker : Robert May

Molecular Formula C5H10O4
Average mass 134.130 Da
Density 1.2±0.1 g/cm3
Boiling Point 253.0±20.0 °C at 760 mmHg
Flash Point 107.3±15.3 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 46.2±3.0 dyne/cm
Molar Volume 109.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -78 °C Jean-Claude Bradley Open Melting Point Dataset 17390
    • Experimental Boiling Point:

      258 °C Alfa Aesar
      258 °C Alfa Aesar A14025
    • Experimental Flash Point:

      145 °C Alfa Aesar
      145 °C Alfa Aesar
      145 °F (62.7778 °C)
      Alfa Aesar A14025
    • Experimental Gravity:

      1.21 g/mL Alfa Aesar A14025
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14025
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A14025
  • Gas Chromatography
    • Retention Index (Kovats):

      1091 (estimated with error: 89) NIST Spectra mainlib_76112, replib_3235, replib_132821
    • Retention Index (Linear):

      2250 (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: 26446355; 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

Density: 1.2±0.1 g/cm3
Boiling Point: 253.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.0±6.0 kJ/mol
Flash Point: 107.3±15.3 °C
Index of Refraction: 1.458
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.22
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.22
Polar Surface Area: 67 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 109.9±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) = -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 239.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): 24.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00392 (Mean VP of Antoine & Grain methods)
 MP (exp database): -78 deg C
 BP (exp database): 129.31 @ 3 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.24 (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 : 4.13E-010 atm-m3/mole
 Group Method: 4.88E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.24 (KowWin est)
 Log Kaw used: -7.773 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.533
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1753
 Biowin2 (Non-Linear Model) : 0.9994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3629 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1421 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0277
 Biowin6 (MITI Non-Linear Model): 0.9799
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0800
 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): 0.495 Pa (0.00371 mm Hg)
 Log Koa (Koawin est ): 6.533
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.06E-006 
 Octanol/air (Koa) model: 8.38E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000219 
 Mackay model : 0.000485 
 Octanol/air (Koa) model: 6.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.4537 E-12 cm3/molecule-sec
 Half-Life = 0.650 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.801 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000352 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec
 Kb Half-Life at pH 8: 66.387 days 
 Kb Half-Life at pH 7: 1.818 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -1.24 (estimated)

 Volatilization from Water:
 Henry LC: 4.13E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.642E+006 hours (6.841E+004 days)
 Half-Life from Model Lake : 1.791E+007 hours (7.463E+005 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 0.0145 15.6 1000 
 Water 34.5 208 1000 
 Soil 65.4 416 1000 
 Sediment 0.0597 1.87e+003 0 
 Persistence Time: 386 hr




 

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