Try beta.chemspider
- 5 of 5 defined stereocentres
O-[(1S,2R,6R,7S,8R)-Tricyclo[5.2.1.0~2,6~]dec-8-yl] hydrogen carbonodithioate
C1C[C@H]2[C@@H](C1)[C@@H]3C[C@H]2C[C@H]3OC(=S)S
InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)/t6-,7+,8+,9-,10+/m0/s1
PWLXJBSAUKKGCM-LOLPMWEVSA-N
CSID:5036469, http://www.chemspider.com/Chemical-Structure.5036469.html (accessed 19:33, Apr 26, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.94 (Adapted Stein & Brown method) Melting Pt (deg C): 88.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000164 (Modified Grain method) Subcooled liquid VP: 0.000673 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): 74.91 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.579E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -3.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6388 Biowin2 (Non-Linear Model) : 0.4417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6945 (weeks-months) Biowin4 (Primary Survey Model) : 3.5183 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1936 Biowin6 (MITI Non-Linear Model): 0.0284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4333 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): 0.0897 Pa (0.000673 mm Hg) Log Koa (Koawin est ): 6.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34E-005 Octanol/air (Koa) model: 3.28E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00121 Mackay model : 0.00267 Octanol/air (Koa) model: 2.62E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.0693 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.83 Log Koc: 1.850 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 = 1.660 (BCF = 45.72) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 2.15E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 42.69 hours (1.779 days) Half-Life from Model Lake : 592.5 hours (24.69 days) Removal In Wastewater Treatment: Total removal: 7.41 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.16 percent Total to Air: 1.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.246 4.75 1000 Water 18.1 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.482 8.1e+003 0 Persistence Time: 984 hr
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