(±)-Myrtenol C10H16O structure

Flashcard maker : Jaxon Wilson
C10H16O structure
Molecular FormulaC10H16O
Average mass152.233 Da
Density1.0±0.1 g/cm3
Boiling Point224.8±9.0 °C at 760 mmHg
Flash Point89.4±0.0 °C
Molar Refractivity45.5±0.3 cm3
Polarizability18.0±0.5 10-24cm3
Surface Tension31.8±3.0 dyne/cm
Molar Volume153.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      221.5 °C (Oil) FooDB FDB013759
  • Gas Chromatography
    • Retention Index (Kovats):

      1191 (estimated with error: 41) NIST Spectra mainlib_235457, mainlib_334014, replib_4852, replib_151857, replib_191423
    • Retention Index (Linear):

      1212.8 (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: 19894974; 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., 2007.) 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:224.8±9.0 °C at 760 mmHg
Vapour Pressure:0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:53.6±6.0 kJ/mol
Flash Point:89.4±0.0 °C
Index of Refraction:1.504
Molar Refractivity:45.5±0.3 cm3
#H bond acceptors:1
#H bond donors:1
#Freely Rotating Bonds:1
#Rule of 5 Violations:0
ACD/LogP:3.22
ACD/LogD (pH 5.5):3.27
ACD/BCF (pH 5.5):181.18
ACD/KOC (pH 5.5):1438.66
ACD/LogD (pH 7.4):3.27
ACD/BCF (pH 7.4):181.18
ACD/KOC (pH 7.4):1438.66
Polar Surface Area:20 Å2
Polarizability:18.0±0.5 10-24cm3
Surface Tension:31.8±3.0 dyne/cm
Molar Volume:153.5±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) = 2.80
 Log Kow (Exper. database match) = 3.22
 Exper. Ref: Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 232.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0137 (Modified Grain method)
 BP (exp database): 221.5 deg C
 Subcooled liquid VP: 0.0182 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): 426.9
 log Kow used: 3.22 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 673.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.96E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.428E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.22 (exp database)
 Log Kaw used: -3.546 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.766
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6499
 Biowin2 (Non-Linear Model) : 0.5601
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8106 (weeks )
 Biowin4 (Primary Survey Model) : 3.6041 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6088
 Biowin6 (MITI Non-Linear Model): 0.5609
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2668
 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): 2.43 Pa (0.0182 mm Hg)
 Log Koa (Koawin est ): 6.766
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-006 
 Octanol/air (Koa) model: 1.43E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.47E-005 
 Mackay model : 9.89E-005 
 Octanol/air (Koa) model: 0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 94.0207 E-12 cm3/molecule-sec
 Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.365 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 70.37
 Log Koc: 1.847 

 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 = 1.779 (BCF = 60.17)
 log Kow used: 3.22 (expkow database)

 Volatilization from Water:
 Henry LC: 6.96E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 105.1 hours (4.377 days)
 Half-Life from Model Lake : 1249 hours (52.06 days)

 Removal In Wastewater Treatment:
 Total removal: 8.41 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.90 percent
 Total to Air: 0.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0558 0.518 1000 
 Water 24.8 360 1000 
 Soil 74.5 720 1000 
 Sediment 0.63 3.24e+003 0 
 Persistence Time: 455 hr

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