3-Methylcyclopentanol C6H12O structure

C6H12O structure
Molecular Formula C6H12O
Average mass 100.159 Da
Density 0.9±0.1 g/cm3
Boiling Point 146.9±8.0 °C at 760 mmHg
Flash Point 55.0±0.0 °C
Molar Refractivity 29.4±0.3 cm3
Polarizability 11.6±0.5 10-24cm3
Surface Tension 29.5±3.0 dyne/cm
Molar Volume 105.7±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      849 (estimated with error: 41) NIST Spectra mainlib_237895, replib_113671
    • Retention Index (Normal Alkane):

      1342 (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: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 18729481; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lan Phi N.T.; Nishiyama C.; Choi H.-S.; Sawamura M., Evaluation of aroma characteristic compounds of Citrus natsudaidai Hayata (Natsudaidai) cold-pressed peel oil, Biosci. Biotechnol. Biochem., 70(8), 2006, 1832-1838.) 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: 146.9±8.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.7±6.0 kJ/mol
Flash Point: 55.0±0.0 °C
Index of Refraction: 1.468
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.23
ACD/KOC (pH 5.5): 128.93
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 128.93
Polar Surface Area: 20 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 105.7±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) = 1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.47 (Mean VP of Antoine & Grain methods)
 BP (exp database): 148.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.746e+004
 log Kow used: 1.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 30223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.90E-006 atm-m3/mole
 Group Method: 4.45E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.110E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.56 (KowWin est)
 Log Kaw used: -3.698 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.258
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8586
 Biowin2 (Non-Linear Model) : 0.9373
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1378 (weeks )
 Biowin4 (Primary Survey Model) : 3.8327 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6598
 Biowin6 (MITI Non-Linear Model): 0.7518
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6081
 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): 176 Pa (1.32 mm Hg)
 Log Koa (Koawin est ): 5.258
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-008 
 Octanol/air (Koa) model: 4.45E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-007 
 Mackay model : 1.36E-006 
 Octanol/air (Koa) model: 3.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.4732 E-12 cm3/molecule-sec
 Half-Life = 0.932 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.187 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.118
 Log Koc: 0.852 

 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 = 0.504 (BCF = 3.192)
 log Kow used: 1.56 (estimated)

 Volatilization from Water:
 Henry LC: 4.45E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 132.7 hours (5.529 days)
 Half-Life from Model Lake : 1532 hours (63.81 days)

 Removal In Wastewater Treatment:
 Total removal: 2.24 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.89 percent
 Total to Air: 0.25 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.23 22.4 1000 
 Water 37.2 360 1000 
 Soil 60.5 720 1000 
 Sediment 0.0913 3.24e+003 0 
 Persistence Time: 387 hr




 

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