Terpin C10H20O2 structure Flashcard

C10H20O2 structure
Molecular FormulaC10H20O2
Average mass172.265 Da
Density1.0±0.1 g/cm3
Boiling Point265.0±8.0 °C at 760 mmHg
Flash Point119.0±13.0 °C
Molar Refractivity49.0±0.3 cm3
Polarizability19.4±0.5 10-24cm3
Surface Tension40.1±3.0 dyne/cm
Molar Volume169.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      158.5 °C Jean-Claude Bradley Open Melting Point Dataset 21130, 21131
      158 °C Jean-Claude Bradley Open Melting Point Dataset 21130, 21131
      158-159 °C FooDB FDB014287
      104-105 °C FooDB FDB014507
    • Experimental Boiling Point:

      258 °C FooDB FDB014287
      263-265 °C FooDB FDB014507
  • Gas Chromatography
    • Retention Index (Kovats):

      1282 (estimated with error: 41) NIST Spectra mainlib_292185, replib_156105, replib_229599, replib_247185
    • Retention Index (Normal Alkane):

      2244 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>10C/min =>90C =>2C/min =>230C (37min); CAS no: 80535; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions, J. Agric. Food Chem., 55, 2007, 6674-6684., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 80535; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 265.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.4±6.0 kJ/mol
Flash Point: 119.0±13.0 °C
Index of Refraction: 1.491
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.20
ACD/KOC (pH 5.5): 196.21
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.20
ACD/KOC (pH 7.4): 196.21
Polar Surface Area: 40 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 169.1±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) = 2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 49.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000207 (Modified Grain method)
 MP (exp database): 116 deg C
 Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 625
 log Kow used: 2.32 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+004 mg/L (20 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 52183 mg/L
 Wat Sol (Exper. database match) = 10000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.56E-007 atm-m3/mole
 Group Method: 1.41E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.507E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.32 (KowWin est)
 Log Kaw used: -4.643 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.963
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2977
 Biowin2 (Non-Linear Model) : 0.0530
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3942 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2923 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4275
 Biowin6 (MITI Non-Linear Model): 0.3155
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5117
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.219 Pa (0.00164 mm Hg)
 Log Koa (Koawin est ): 6.963
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E-005 
 Octanol/air (Koa) model: 2.25E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000495 
 Mackay model : 0.0011 
 Octanol/air (Koa) model: 0.00018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.5406 E-12 cm3/molecule-sec
 Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.230 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000796 (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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.087 (BCF = 12.22)
 log Kow used: 2.32 (estimated)

 Volatilization from Water:
 Henry LC: 5.56E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1383 hours (57.64 days)
 Half-Life from Model Lake : 1.52E+004 hours (633.4 days)

 Removal In Wastewater Treatment:
 Total removal: 2.71 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.58 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.462 10.5 1000 
 Water 25 900 1000 
 Soil 74.4 1.8e+003 1000 
 Sediment 0.15 8.1e+003 0 
 Persistence Time: 925 hr


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