3,3-Dimethylcyclohexanol C8H16O structure – Flashcards

Flashcard maker : Brad Bledsoe

Molecular Formula C8H16O
Average mass 128.212 Da
Density 0.9±0.1 g/cm3
Boiling Point 174.3±8.0 °C at 760 mmHg
Flash Point 66.6±10.9 °C
Molar Refractivity 38.6±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 29.3±3.0 dyne/cm
Molar Volume 141.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      11.5 °C Jean-Claude Bradley Open Melting Point Dataset 24092
  • Gas Chromatography
    • Retention Index (Kovats):

      1042 (estimated with error: 41) NIST Spectra mainlib_114596
    • Retention Index (Normal Alkane):

      1392 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 230 C; End time: 10 min; Start time: 4 min; CAS no: 767124; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 24, 2008, 25-30.) 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: 174.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 66.6±10.9 °C
Index of Refraction: 1.456
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.62
ACD/KOC (pH 5.5): 364.54
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.62
ACD/KOC (pH 7.4): 364.54
Polar Surface Area: 20 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 141.9±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) = 2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 186.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -5.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.18 (Mean VP of Antoine & Grain methods)
 MP (exp database): 11.5 deg C
 BP (exp database): 185 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2179
 log Kow used: 2.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7702.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.63E-006 atm-m3/mole
 Group Method: 8.88E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.394E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.51 (KowWin est)
 Log Kaw used: -3.452 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.962
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6613
 Biowin2 (Non-Linear Model) : 0.6417
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8637 (weeks )
 Biowin4 (Primary Survey Model) : 3.6388 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6516
 Biowin6 (MITI Non-Linear Model): 0.7470
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0349
 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): 21.5 Pa (0.161 mm Hg)
 Log Koa (Koawin est ): 5.962
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.4E-007 
 Octanol/air (Koa) model: 2.25E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.05E-006 
 Mackay model : 1.12E-005 
 Octanol/air (Koa) model: 1.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.3993 E-12 cm3/molecule-sec
 Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.827 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.27
 Log Koc: 1.285 

 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 = 1.231 (BCF = 17.04)
 log Kow used: 2.51 (estimated)

 Volatilization from Water:
 Henry LC: 8.88E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 75.81 hours (3.159 days)
 Half-Life from Model Lake : 922 hours (38.42 days)

 Removal In Wastewater Treatment:
 Total removal: 3.60 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.01 percent
 Total to Air: 0.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.44 15.7 1000 
 Water 26.9 360 1000 
 Soil 71.5 720 1000 
 Sediment 0.191 3.24e+003 0 
 Persistence Time: 443 hr




 

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