Try beta.chemspider
- 3 of 3 defined stereocentres
4,5-Dimethyl-2-[(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]phenol
Cc1cc(c(cc1C)O)[C@@H]2C[C@@H]3CC[C@]2(C3(C)C)C
InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15-,18+/m0/s1
RNRHMQWZFJXKLZ-DHSIGJKJSA-N
CSID:84144, http://www.chemspider.com/Chemical-Structure.84144.html (accessed 12:12, Apr 24, 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) = 6.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.61 (Adapted Stein & Brown method) Melting Pt (deg C): 121.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-006 (Modified Grain method) MP (exp database): 95 deg C BP (exp database): 187 @ 9 mm Hg deg C Subcooled liquid VP: 4.3E-005 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): 0.1729 log Kow used: 6.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-006 atm-m3/mole Group Method: 4.45E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.778E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.64 (KowWin est) Log Kaw used: -4.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5365 Biowin2 (Non-Linear Model) : 0.1874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0357 (months ) Biowin4 (Primary Survey Model) : 3.0021 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3053 Biowin6 (MITI Non-Linear Model): 0.1310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3267 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): 0.00573 Pa (4.3E-005 mm Hg) Log Koa (Koawin est ): 10.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000523 Octanol/air (Koa) model: 0.0139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0185 Mackay model : 0.0402 Octanol/air (Koa) model: 0.527 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.3293 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.948 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.936E+005 Log Koc: 5.287 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 = 4.412 (BCF = 2.58e+004) log Kow used: 6.64 (estimated) Volatilization from Water: Henry LC: 4.45E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2117 hours (88.19 days) Half-Life from Model Lake : 2.323E+004 hours (967.7 days) Removal In Wastewater Treatment: Total removal: 93.60 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.82 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 0.0197 1.9 1000 Water 1.81 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.4 1.3e+004 0 Persistence Time: 4.43e+003 hr
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