Try beta.chemspider
Trispiro[tricyclo[3.3.1.1~3,7~]decane-2,2'-[1,3,5]trithiane-4',2''-tricyclo[3.3.1.1~3,7~]decane-6',2'''-tricyclo[3.3.1.1~3,7~]decane]
C1C2CC3CC1CC(C2)C34SC5(C6CC7CC(C6)CC5C7)SC8(S4)C9CC1CC(C9)CC8C1
InChI=1S/C30H42S3/c1-16-4-22-6-17(1)7-23(5-16)28(22)31-29(24-8-18-2-19(10-24)11-25(29)9-18)33-30(32-28)26-12-20-3-21(14-26)15-27(30)13-20/h16-27H,1-15H2
ZKMFUROXBIUBCO-UHFFFAOYSA-N
CSID:4402004, http://www.chemspider.com/Chemical-Structure.4402004.html (accessed 19:28, Jul 10, 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) = 15.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.18 (Adapted Stein & Brown method) Melting Pt (deg C): 228.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-011 (Modified Grain method) Subcooled liquid VP: 3.71E-009 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): 5.89e-011 log Kow used: 15.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9885e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.686E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 15.33 (KowWin est) Log Kaw used: -5.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0417 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4604 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6677 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1239 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4934 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 9.5547 BioHC Half-Life (days) : 3586380544.0000 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.95E-007 Pa (3.71E-009 mm Hg) Log Koa (Koawin est ): 21.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06 Octanol/air (Koa) model: 3.27E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.6167 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.844 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.529E+009 Log Koc: 9.184 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 = 0.500 (BCF = 3.162) log Kow used: 15.33 (estimated) Volatilization from Water: Henry LC: 3.93E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.328E+004 hours (1387 days) Half-Life from Model Lake : 3.632E+005 hours (1.513E+004 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0131 3.69 1000 Water 0.722 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.8 3.89e+004 0 Persistence Time: 1.12e+004 hr
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