Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,2R,4R)-7,7-Dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
O[C@@H]1C[C@H]2CC[C@]1(CS)C2(C)C
InChI=1S/C10H18OS/c1-9(2)7-3-4-10(9,6-12)8(11)5-7/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,10-/m1/s1
PYQMNINTTPIRIT-NQMVMOMDSA-N
CSID:9205710, http://www.chemspider.com/Chemical-Structure.9205710.html (accessed 21:53, Jun 15, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 271.98 (Adapted Stein & Brown method) Melting Pt (deg C): 62.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000355 (Modified Grain method) Subcooled liquid VP: 0.000801 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): 210.3 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 223.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-007 atm-m3/mole Group Method: 2.03E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.138E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -5.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4497 Biowin2 (Non-Linear Model) : 0.1229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5232 (weeks-months) Biowin4 (Primary Survey Model) : 3.4015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5885 Biowin6 (MITI Non-Linear Model): 0.4671 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1139 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): 0.107 Pa (0.000801 mm Hg) Log Koa (Koawin est ): 7.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E-005 Octanol/air (Koa) model: 1.59E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00101 Mackay model : 0.00224 Octanol/air (Koa) model: 0.00127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.7016 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.435 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 112.7 Log Koc: 2.052 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 = 1.452 (BCF = 28.33) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 2.03E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.937E+004 hours (1640 days) Half-Life from Model Lake : 4.296E+005 hours (1.79E+004 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.0917 4.87 1000 Water 16.6 900 1000 Soil 83 1.8e+003 1000 Sediment 0.246 8.1e+003 0 Persistence Time: 1.33e+003 hr
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