Try beta.chemspider
- 2 of 2 defined stereocentres
[(4aR,9bS)-2,8-Dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl](2-fluorophenyl)methanone
Cc1ccc2c(c1)[C@H]3CN(CC[C@H]3N2C(=O)c4ccccc4F)C
InChI=1S/C20H21FN2O/c1-13-7-8-18-15(11-13)16-12-22(2)10-9-19(16)23(18)20(24)14-5-3-4-6-17(14)21/h3-8,11,16,19H,9-10,12H2,1-2H3/t16-,19-/m1/s1
DRHCPEMGRJKTQJ-VQIMIIECSA-N
CSID:1728726, http://www.chemspider.com/Chemical-Structure.1728726.html (accessed 06:19, Jul 1, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.03 (Adapted Stein & Brown method) Melting Pt (deg C): 181.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-008 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 13.5 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.979E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -9.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1027 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6166 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1735 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0325 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3280 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): 0.000163 Pa (1.22E-006 mm Hg) Log Koa (Koawin est ): 12.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0184 Octanol/air (Koa) model: 1.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.4 Mackay model : 0.596 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.3047 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.067 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.975E+004 Log Koc: 4.295 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 = 1.838 (BCF = 68.89) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 6.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.746E+008 hours (7.275E+006 days) Half-Life from Model Lake : 1.905E+009 hours (7.936E+007 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 2.15e-005 2.13 1000 Water 5.39 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.336 3.89e+004 0 Persistence Time: 7.23e+003 hr
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