- Double-bond stereo
- 2 of 2 defined stereocentres
(3S,3aR,10Z)-3-(Phenylsulfanyl)-2,3,3a,5,6,7,8,9-octahydro-1H-spiro[cyclopenta[9]annulene-4,2'-[1,3]dioxolane]
c1ccc(cc1)S[C@H]2CC/C/3=C/CCCCCC4([C@H]23)OCCO4
InChI=1S/C20H26O2S/c1-2-7-13-20(21-14-15-22-20)19-16(8-4-1)11-12-18(19)23-17-9-5-3-6-10-17/h3,5-6,8-10,18-19H,1-2,4,7,11-15H2/b16-8-/t18-,19-/m0/s1
IFZRGLLWHBHOTE-WNPVJCIISA-N
CSID:10143412, http://www.chemspider.com/Chemical-Structure.10143412.html (accessed 03:26, Apr 19, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.45 (Adapted Stein & Brown method) Melting Pt (deg C): 154.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-007 (Modified Grain method) Subcooled liquid VP: 2.79E-006 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): 0.01961 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12983 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.971E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -5.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1604 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2614 (weeks-months) Biowin4 (Primary Survey Model) : 3.2029 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0492 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3464 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): 0.000372 Pa (2.79E-006 mm Hg) Log Koa (Koawin est ): 11.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00806 Octanol/air (Koa) model: 0.105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.392 Octanol/air (Koa) model: 0.894 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.4859 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.920 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): 0.309 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.388E+004 Log Koc: 4.142 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 = 4.364 (BCF = 2.314e+004) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 2.17E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4907 hours (204.4 days) Half-Life from Model Lake : 5.368E+004 hours (2237 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 0.00778 0.475 1000 Water 2.54 900 1000 Soil 30.3 1.8e+003 1000 Sediment 67.1 8.1e+003 0 Persistence Time: 2.88e+003 hr
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