- 4 of 4 defined stereocentres
(1R,2R,4S,5S)-3-Thiatricyclo[3.2.1.0~2,4~]oct-6-ene
S2[C@H]3[C@@H]1/C=C\[C@@H](C1)[C@@H]23
InChI=1S/C7H8S/c1-2-5-3-4(1)6-7(5)8-6/h1-2,4-7H,3H2/t4-,5+,6+,7-
CQKLFCPJZDLSFW-RNGGSSJXSA-N
CSID:9943253, http://www.chemspider.com/Chemical-Structure.9943253.html (accessed 20:41, Apr 17, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.97 (Adapted Stein & Brown method) Melting Pt (deg C): 4.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1315 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.473E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -2.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6884 Biowin2 (Non-Linear Model) : 0.7764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9247 (weeks ) Biowin4 (Primary Survey Model) : 3.6685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4245 Biowin6 (MITI Non-Linear Model): 0.2168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7268 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5158 BioHC Half-Life (days) : 32.7945 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 241 Pa (1.81 mm Hg) Log Koa (Koawin est ): 4.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-008 Octanol/air (Koa) model: 3.81E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.49E-007 Mackay model : 9.94E-007 Octanol/air (Koa) model: 3.05E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6692 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.081 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.22E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 529.1 Log Koc: 2.724 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 = 0.983 (BCF = 9.626) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 0.000244 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.811 hours Half-Life from Model Lake : 135 hours (5.626 days) Removal In Wastewater Treatment: Total removal: 12.57 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.18 percent Total to Air: 10.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.284 1.03 1000 Water 30.1 360 1000 Soil 69.5 720 1000 Sediment 0.133 3.24e+003 0 Persistence Time: 287 hr
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