Adipoin C6H10O2 structure

Flashcard maker : Chloe Barnes

C6H10O2 structure
Molecular FormulaC6H10O2
Average mass114.142 Da
Density1.1±0.1 g/cm3
Boiling Point226.3±33.0 °C at 760 mmHg
Flash Point79.4±0.0 °C
Molar Refractivity29.4±0.3 cm3
Polarizability11.7±0.5 10-24cm3
Surface Tension46.4±3.0 dyne/cm
Molar Volume99.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1079 (estimated with error: 89) NIST Spectra mainlib_1813, replib_288532
    • Retention Index (Normal Alkane):

      955 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; End time: 40 min; Start time: 2 min; CAS no: 533608; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lu, G.; Yu, T.-H.; Ho, C.-T., Generation of flavor compounds by the reaction of 2-deoxyglucose with selected amino acids, J. Agric. Food Chem., 45, 1997, 233-236.) NIST Spectra nist ri
      971 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 533608; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Ho, C.-T., Volatile compounds generated from thermal reaction of methionine and methionine sulfoxide with or without glucose, J. Agric. Food Chem., 43, 1995, 1641-1646.) 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: 226.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.8±6.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.19
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.19
Polar Surface Area: 37 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 99.9±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) = 0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 219.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 17.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0231 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.261e+005
 log Kow used: 0.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 65732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.97E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.751E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.51 (KowWin est)
 Log Kaw used: -3.487 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.997
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8588
 Biowin2 (Non-Linear Model) : 0.8862
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0844 (weeks )
 Biowin4 (Primary Survey Model) : 3.7903 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7428
 Biowin6 (MITI Non-Linear Model): 0.8681
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1364
 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): 2.81 Pa (0.0211 mm Hg)
 Log Koa (Koawin est ): 3.997
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-006 
 Octanol/air (Koa) model: 2.44E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.85E-005 
 Mackay model : 8.53E-005 
 Octanol/air (Koa) model: 1.95E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.6392 E-12 cm3/molecule-sec
 Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.276 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.19E-005 (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: 0.51 (estimated)

 Volatilization from Water:
 Henry LC: 7.97E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 79.58 hours (3.316 days)
 Half-Life from Model Lake : 957.7 hours (39.9 days)

 Removal In Wastewater Treatment:
 Total removal: 2.30 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.45 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.99 14.6 1000 
 Water 46.6 360 1000 
 Soil 51.4 720 1000 
 Sediment 0.0878 3.24e+003 0 
 Persistence Time: 333 hr




 

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