Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,2S,3R,4S)-1,7,7-Trimethyl-3-(methylsulfanyl)bicyclo[2.2.1]heptan-2-ol
S(C)[C@H]2[C@@H](O)[C@@]1(CC[C@H]2C1(C)C)C
InChI=1S/C11H20OS/c1-10(2)7-5-6-11(10,3)9(12)8(7)13-4/h7-9,12H,5-6H2,1-4H3/t7-,8-,9-,11+/m1/s1
FTSZDJKYAIMZNI-CDLYGTGVSA-N
CSID:9281514, http://www.chemspider.com/Chemical-Structure.9281514.html (accessed 15:55, May 11, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.77 (Adapted Stein & Brown method) Melting Pt (deg C): 65.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000301 (Modified Grain method) Subcooled liquid VP: 0.000715 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): 155.9 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 232.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.089E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -5.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4430 Biowin2 (Non-Linear Model) : 0.1030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4922 (weeks-months) Biowin4 (Primary Survey Model) : 3.3813 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4909 Biowin6 (MITI Non-Linear Model): 0.2153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1396 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): 0.0953 Pa (0.000715 mm Hg) Log Koa (Koawin est ): 8.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15E-005 Octanol/air (Koa) model: 6.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00114 Mackay model : 0.00251 Octanol/air (Koa) model: 0.00484 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9161 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.598 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 185 Log Koc: 2.267 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 = 1.506 (BCF = 32.04) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 7.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.159E+004 hours (483 days) Half-Life from Model Lake : 1.266E+005 hours (5274 days) Removal In Wastewater Treatment: Total removal: 4.67 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 0.227 9.19 1000 Water 17.5 900 1000 Soil 82 1.8e+003 1000 Sediment 0.293 8.1e+003 0 Persistence Time: 1.22e+003 hr
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