Try beta.chemspider
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
CC1=CCC2CC1SC2(C)C
InChI=1S/C10H16S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3
ODZMYNHWVMNAFY-UHFFFAOYSA-N
CSID:99568, http://www.chemspider.com/Chemical-Structure.99568.html (accessed 23:44, Jul 6, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.59 (Adapted Stein & Brown method) Melting Pt (deg C): 30.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.135 (Modified Grain method) Subcooled liquid VP: 0.152 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): 31.4 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.521E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -1.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4835 Biowin2 (Non-Linear Model) : 0.2489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6151 (weeks-months) Biowin4 (Primary Survey Model) : 3.4515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3508 Biowin6 (MITI Non-Linear Model): 0.1634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0285 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.9407 BioHC Half-Life (days) : 87.2269 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 20.3 Pa (0.152 mm Hg) Log Koa (Koawin est ): 5.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-007 Octanol/air (Koa) model: 2.84E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.35E-006 Mackay model : 1.18E-005 Octanol/air (Koa) model: 2.28E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3461 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2149 Log Koc: 3.332 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 = 2.275 (BCF = 188.5) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 0.00153 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.82 hours Half-Life from Model Lake : 128.6 hours (5.36 days) Removal In Wastewater Treatment: Total removal: 50.53 percent Total biodegradation: 0.20 percent Total sludge adsorption: 20.17 percent Total to Air: 30.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0524 0.507 1000 Water 10.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.81 8.1e+003 0 Persistence Time: 800 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight