Try beta.chemspider
- 4 of 4 defined stereocentres
[(3aR,4S,7S,7aR)-7-Methoxy-2,2-dimethyltetrahydro-4H-spiro[1,3-benzodioxole-5,2'-[1,3]dithian]-4-yl]methanol
O2[C@@H]3[C@@H](C1(SCCCS1)C[C@H](OC)[C@H]3OC2(C)C)CO
InChI=1S/C14H24O4S2/c1-13(2)17-11-9(8-15)14(19-5-4-6-20-14)7-10(16-3)12(11)18-13/h9-12,15H,4-8H2,1-3H3/t9-,10-,11+,12+/m0/s1
HEVVYMPEVKNIDL-NNYUYHANSA-N
CSID:8556807, http://www.chemspider.com/Chemical-Structure.8556807.html (accessed 18:22, May 21, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.67 (Adapted Stein & Brown method) Melting Pt (deg C): 164.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-009 (Modified Grain method) Subcooled liquid VP: 1.55E-007 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): 47.52 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1564.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.031E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -13.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6562 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2007 (months ) Biowin4 (Primary Survey Model) : 3.1787 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2389 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0063 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): 2.07E-005 Pa (1.55E-007 mm Hg) Log Koa (Koawin est ): 15.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.145 Octanol/air (Koa) model: 1.41E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.84 Mackay model : 0.921 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.5206 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.366 (BCF = 23.25) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 2.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.138E+011 hours (2.141E+010 days) Half-Life from Model Lake : 5.605E+012 hours (2.335E+011 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.47e-008 3.44 1000 Water 12.8 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.157 1.3e+004 0 Persistence Time: 2.5e+003 hr
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