Try beta.chemspider
- 6 of 6 defined stereocentres
(S)-{6,8-Dichloro-2-[(1S,3R,6S,8R)-tricyclo[4.3.1.0~3,8~]dec-8-yl]-4-quinolinyl}[(2S)-2-piperidinyl]methanol
c1c(cc(c2c1c(cc(n2)[C@@]34C[C@H]5CC[C@@H]3C[C@H](C5)C4)[C@@H]([C@@H]6CCCCN6)O)Cl)Cl
InChI=1S/C25H30Cl2N2O/c26-17-9-18-19(24(30)21-3-1-2-6-28-21)11-22(29-23(18)20(27)10-17)25-12-14-4-5-16(25)8-15(7-14)13-25/h9-11,14-16,21,24,28,30H,1-8,12-13H2/t14-,15-,16+,21-,24-,25+/m0/s1
KSGMKNOHFWUIIV-MFCANEBTSA-N
CSID:5145871, http://www.chemspider.com/Chemical-Structure.5145871.html (accessed 14:00, Jun 3, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.56 (Adapted Stein & Brown method) Melting Pt (deg C): 236.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-014 (Modified Grain method) Subcooled liquid VP: 4.82E-012 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): 0.02392 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.126E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -12.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2993 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7739 (months ) Biowin4 (Primary Survey Model) : 2.8937 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0767 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2882 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): 6.43E-010 Pa (4.82E-012 mm Hg) Log Koa (Koawin est ): 19.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.67E+003 Octanol/air (Koa) model: 7.11E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.9472 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.823E+006 Log Koc: 6.582 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 = 3.908 (BCF = 8086) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 5.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.164E+011 hours (9.017E+009 days) Half-Life from Model Lake : 2.361E+012 hours (9.837E+010 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.00309 1.89 1000 Water 1.41 1.44e+003 1000 Soil 41.5 2.88e+003 1000 Sediment 57.1 1.3e+004 0 Persistence Time: 5.73e+003 hr
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