Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(4aS,9bR)-5-[(3-Chlorophenyl)carbamoyl]-2,8-dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indol-2-ium
Cc1ccc2c(c1)[C@@H]3C[NH+](CC[C@@H]3N2C(=O)Nc4cccc(c4)Cl)C
InChI=1S/C20H22ClN3O/c1-13-6-7-18-16(10-13)17-12-23(2)9-8-19(17)24(18)20(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,22,25)/p+1/t17-,19-/m0/s1
YOMCMCXNHFXHSG-HKUYNNGSSA-O
CSID:1731819, http://www.chemspider.com/Chemical-Structure.1731819.html (accessed 04:40, Apr 26, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.84 (Adapted Stein & Brown method) Melting Pt (deg C): 210.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-010 (Modified Grain method) Subcooled liquid VP: 3.71E-008 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): 2.153 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.699E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -10.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2998 Biowin2 (Non-Linear Model) : 0.0059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8016 (months ) Biowin4 (Primary Survey Model) : 2.7439 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2640 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1624 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): 4.95E-006 Pa (3.71E-008 mm Hg) Log Koa (Koawin est ): 14.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.606 Octanol/air (Koa) model: 176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.0864 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.867 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.626E+004 Log Koc: 4.821 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 = 2.387 (BCF = 243.7) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 3.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.165E+009 hours (1.319E+008 days) Half-Life from Model Lake : 3.452E+010 hours (1.439E+009 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 5.55e-005 1.73 1000 Water 8.48 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
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