Try beta.chemspider
- 4 of 4 defined stereocentres
(4aR,5aR,6aS,7aR)-6,6,7a-Trimethylhexahydro-4aH-cyclopropa[g][1,4]benzoxathiin-2(3H)-one
C[C@@]12C[C@H]3[C@H](C3(C)C)C[C@H]1SCC(=O)O2
InChI=1S/C12H18O2S/c1-11(2)7-4-9-12(3,5-8(7)11)14-10(13)6-15-9/h7-9H,4-6H2,1-3H3/t7-,8+,9-,12-/m1/s1
YOBUCQAMBRSDSP-JXVAYASWSA-N
CSID:809909, http://www.chemspider.com/Chemical-Structure.809909.html (accessed 11:36, Apr 24, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.91 (Adapted Stein & Brown method) Melting Pt (deg C): 100.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000373 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): 413.7 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.895E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -4.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4461 Biowin2 (Non-Linear Model) : 0.6054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4150 (weeks-months) Biowin4 (Primary Survey Model) : 3.4433 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6155 Biowin6 (MITI Non-Linear Model): 0.4050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1409 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): 0.0497 Pa (0.000373 mm Hg) Log Koa (Koawin est ): 6.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E-005 Octanol/air (Koa) model: 6.28E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00217 Mackay model : 0.0048 Octanol/air (Koa) model: 5.02E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.8061 E-12 cm3/molecule-sec Half-Life = 0.906 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.872 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1003 Log Koc: 3.001 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 = 1.001 (BCF = 10.02) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.55E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 569.8 hours (23.74 days) Half-Life from Model Lake : 6342 hours (264.3 days) Removal In Wastewater Treatment: Total removal: 2.58 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.913 21.7 1000 Water 26.9 900 1000 Soil 72.1 1.8e+003 1000 Sediment 0.137 8.1e+003 0 Persistence Time: 881 hr
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