Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,6S)-6-Isopropyl-3-methyl-2-cyclohexen-1-ol
CC1=C[C@@H]([C@@H](CC1)C(C)C)O
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1
HPOHAUWWDDPHRS-UWVGGRQHSA-N
CSID:77171, http://www.chemspider.com/Chemical-Structure.77171.html (accessed 11:23, Apr 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 225.27 (Adapted Stein & Brown method) Melting Pt (deg C): 4.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0156 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 360.2 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1254.4 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 : 1.58E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.790E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -3.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8328 Biowin2 (Non-Linear Model) : 0.8739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0183 (weeks ) Biowin4 (Primary Survey Model) : 3.7546 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4355 Biowin6 (MITI Non-Linear Model): 0.3269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3296 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): 1.93 Pa (0.0145 mm Hg) Log Koa (Koawin est ): 6.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-006 Octanol/air (Koa) model: 7.59E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.6E-005 Mackay model : 0.000124 Octanol/air (Koa) model: 6.07E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.4204 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 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): 9.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.19 Log Koc: 1.821 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 = 1.838 (BCF = 68.84) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.58E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 47.29 hours (1.97 days) Half-Life from Model Lake : 620 hours (25.83 days) Removal In Wastewater Treatment: Total removal: 9.98 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.03 percent Total to Air: 0.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0565 0.508 1000 Water 24.2 360 1000 Soil 75 720 1000 Sediment 0.719 3.24e+003 0 Persistence Time: 453 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight