PGEE C5H12O2 structure – Flashcards

Flashcard maker : Lucas Davies

C5H12O2 structure
Molecular Formula C5H12O2
Average mass 104.148 Da
Density 0.9±0.1 g/cm3
Boiling Point 131.0±0.0 °C at 760 mmHg
Flash Point 45.9±7.7 °C
Molar Refractivity 28.5±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 27.8±3.0 dyne/cm
Molar Volume 115.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -100 °C Alfa Aesar
      -100 °C Jean-Claude Bradley Open Melting Point Dataset 208
      -100 °C Alfa Aesar 43306
      -100 °C LabNetwork LN00227025
    • Experimental Boiling Point:

      132 °C Alfa Aesar
      132 °C Alfa Aesar 43306
      132 °C LabNetwork LN00227025
    • Experimental Flash Point:

      42 °C Alfa Aesar
      42 °F (5.5556 °C)
      Alfa Aesar 43306
      38 °C LabNetwork LN00227025
    • Experimental Gravity:

      0.896 g/mL Alfa Aesar 43306
    • Experimental Refraction Index:

      1.4073 Alfa Aesar 43306
  • Miscellaneous
    • Safety:

      10/1/1967 12:00:00 AM Alfa Aesar 43306
      10-67 Alfa Aesar 43306
      24 Alfa Aesar 43306
      3 Alfa Aesar 43306
      DANGER: FLAMMABLE, causes CNS injury, lung & eye irritation Alfa Aesar 43306
      H226-H336 Alfa Aesar 43306
      Oct-67 Alfa Aesar 43306
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar 43306
      Warning Alfa Aesar 43306
  • Gas Chromatography
    • Retention Index (Kovats):

      756 (estimated with error: 89) NIST Spectra mainlib_1268
    • Retention Index (Normal Alkane):

      750 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 1569024; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      738 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 1569024; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      1162.6 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(12.5min) => 4C/min =>114C(6min) =>7C/min=>143C =>15C/min =>240C (4min); CAS no: 1569024; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Morales, P.; Fernandez-Garcia, E.; Gaya, P.; Nunez, M., Formation of volatile compounds by wild Lactococcus lactis strains isolated from raw ewes’ milk cheese, Int. Dairy J., 13, 2003, 201-209.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 131.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.0±6.0 kJ/mol
Flash Point: 45.9±7.7 °C
Index of Refraction: 1.408
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.06
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.06
Polar Surface Area: 29 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 115.3±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) = 0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 139.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.86 (Mean VP of Antoine & Grain methods)
 BP (exp database): 131 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.662e+005
 log Kow used: 0.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.8997e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.38E-008 atm-m3/mole
 Group Method: 2.45E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.444E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.00 (KowWin est)
 Log Kaw used: -5.520 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.520
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5093
 Biowin2 (Non-Linear Model) : 0.3139
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1203 (weeks )
 Biowin4 (Primary Survey Model) : 3.8172 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6139
 Biowin6 (MITI Non-Linear Model): 0.7710
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4386
 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): 468 Pa (3.51 mm Hg)
 Log Koa (Koawin est ): 5.520
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.41E-009 
 Octanol/air (Koa) model: 8.13E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.32E-007 
 Mackay model : 5.13E-007 
 Octanol/air (Koa) model: 6.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.8402 E-12 cm3/molecule-sec
 Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.877 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.72E-007 (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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.00 (estimated)

 Volatilization from Water:
 Henry LC: 2.45E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.439E+004 hours (1016 days)
 Half-Life from Model Lake : 2.661E+005 hours (1.109E+004 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 0.415 11.8 1000 
 Water 41 360 1000 
 Soil 58.5 720 1000 
 Sediment 0.0756 3.24e+003 0 
 Persistence Time: 488 hr


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