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S-Phenyl 1-adamantanecarbothioate
c1ccc(cc1)SC(=O)C23CC4CC(C2)CC(C4)C3
InChI=1S/C17H20OS/c18-16(19-15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2
YPOHFYZEXCWHRL-UHFFFAOYSA-N
CSID:4098714, http://www.chemspider.com/Chemical-Structure.4098714.html (accessed 08:38, May 14, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.56 (Adapted Stein & Brown method) Melting Pt (deg C): 122.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-006 (Modified Grain method) Subcooled liquid VP: 5.04E-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): 0.5694 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.368E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -3.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5620 Biowin2 (Non-Linear Model) : 0.3135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4071 (weeks-months) Biowin4 (Primary Survey Model) : 3.3062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1661 Biowin6 (MITI Non-Linear Model): 0.0353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3588 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): 0.00672 Pa (5.04E-005 mm Hg) Log Koa (Koawin est ): 8.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000446 Octanol/air (Koa) model: 7.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0159 Mackay model : 0.0345 Octanol/air (Koa) model: 0.00634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.7380 E-12 cm3/molecule-sec Half-Life = 0.348 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0252 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.154E+004 Log Koc: 4.333 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 = 3.351 (BCF = 2243) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.37E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 72.22 hours (3.009 days) Half-Life from Model Lake : 926.2 hours (38.59 days) Removal In Wastewater Treatment: Total removal: 84.42 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.62 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.233 8.35 1000 Water 9.1 900 1000 Soil 54.6 1.8e+003 1000 Sediment 36.1 8.1e+003 0 Persistence Time: 1.6e+003 hr
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