Try beta.chemspider
- 2 of 2 defined stereocentres
2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-methyl-1,3-benzenediol
Cc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
InChI=1S/C17H22O2/c1-10(2)13-6-5-11(3)7-14(13)17-15(18)8-12(4)9-16(17)19/h7-9,13-14,18-19H,1,5-6H2,2-4H3/t13-,14+/m0/s1
GKVOVXWEBSQJPA-UONOGXRCSA-N
CSID:17590348, http://www.chemspider.com/Chemical-Structure.17590348.html (accessed 15:06, May 4, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.10 (Adapted Stein & Brown method) Melting Pt (deg C): 141.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.23E-008 (Modified Grain method) Subcooled liquid VP: 1.4E-006 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): 0.5518 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.686E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -7.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9655 Biowin2 (Non-Linear Model) : 0.9098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5913 (weeks-months) Biowin4 (Primary Survey Model) : 3.4173 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1914 Biowin6 (MITI Non-Linear Model): 0.0643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2268 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): 0.000187 Pa (1.4E-006 mm Hg) Log Koa (Koawin est ): 13.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0161 Octanol/air (Koa) model: 18.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.367 Mackay model : 0.563 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.8711 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.202 Min Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.259E+005 Log Koc: 5.354 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 = 3.957 (BCF = 9068) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 3.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.571E+006 hours (1.071E+005 days) Half-Life from Model Lake : 2.805E+007 hours (1.169E+006 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00177 0.338 1000 Water 3.33 900 1000 Soil 44.3 1.8e+003 1000 Sediment 52.4 8.1e+003 0 Persistence Time: 3.11e+003 hr
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