Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,2S,5R,6S)-2,6-Diphenyl-9-thiabicyclo[3.3.1]nonane
S2[C@@H]4CC[C@@H](c1ccccc1)[C@H]2CC[C@H]4c3ccccc3
InChI=1S/C20H22S/c1-3-7-15(8-4-1)17-11-13-20-18(12-14-19(17)21-20)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-,19+,20+/m0/s1
RTBLQYIHSOJEKC-VNTMZGSJSA-N
CSID:9395188, http://www.chemspider.com/Chemical-Structure.9395188.html (accessed 23:28, Jul 5, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.89 (Adapted Stein & Brown method) Melting Pt (deg C): 141.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-007 (Modified Grain method) Subcooled liquid VP: 1.05E-005 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): 0.04349 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.218E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -3.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9729 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4428 (weeks-months) Biowin4 (Primary Survey Model) : 3.2956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0026 Biowin6 (MITI Non-Linear Model): 0.0276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2457 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.2030 BioHC Half-Life (days) : 1596.0480 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0014 Pa (1.05E-005 mm Hg) Log Koa (Koawin est ): 10.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00214 Octanol/air (Koa) model: 0.0029 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0718 Mackay model : 0.146 Octanol/air (Koa) model: 0.188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.2605 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.880 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.451E+006 Log Koc: 6.162 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 = 4.244 (BCF = 1.753e+004) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 5.45E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 186.1 hours (7.754 days) Half-Life from Model Lake : 2174 hours (90.58 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.0606 3.76 1000 Water 2.81 900 1000 Soil 31.4 1.8e+003 1000 Sediment 65.8 8.1e+003 0 Persistence Time: 2.8e+003 hr
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