Try beta.chemspider
2,4,4,7,7-Pentamethyl-1-thiaspiro[2.4]heptane
S2C1(C(CCC1(C)C)(C)C)C2C
InChI=1S/C11H20S/c1-8-11(12-8)9(2,3)6-7-10(11,4)5/h8H,6-7H2,1-5H3
RXQZNCIDGHUVGS-UHFFFAOYSA-N
CSID:9369805, http://www.chemspider.com/Chemical-Structure.9369805.html (accessed 16:32, Jun 1, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.23 (Adapted Stein & Brown method) Melting Pt (deg C): 33.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.204 (Modified Grain method) Subcooled liquid VP: 0.243 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): 5.006 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.884E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -1.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1080 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1554 (months ) Biowin4 (Primary Survey Model) : 3.1215 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4205 Biowin6 (MITI Non-Linear Model): 0.2390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7650 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.0753 BioHC Half-Life (days) : 1189.4236 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 32.4 Pa (0.243 mm Hg) Log Koa (Koawin est ): 5.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-008 Octanol/air (Koa) model: 1.57E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.34E-006 Mackay model : 7.41E-006 Octanol/air (Koa) model: 1.26E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7173 E-12 cm3/molecule-sec Half-Life = 2.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.208 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2885 Log Koc: 3.460 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 = 2.925 (BCF = 840.8) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 0.00196 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791 hours Half-Life from Model Lake : 133.4 hours (5.558 days) Removal In Wastewater Treatment: Total removal: 75.66 percent Total biodegradation: 0.47 percent Total sludge adsorption: 58.69 percent Total to Air: 16.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.54 54.4 1000 Water 5.76 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 9.21 1.3e+004 0 Persistence Time: 1.55e+003 hr
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