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(2S)-2-(2-Chlorophenyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-2-(1H-indol-3-yl)ethanaminium
c1ccc(cc1)[C@@H](C[NH2+]C[C@H](c2ccccc2Cl)c3c[nH]c4c3cccc4)O
InChI=1S/C24H23ClN2O/c25-22-12-6-4-10-18(22)20(21-15-27-23-13-7-5-11-19(21)23)14-26-16-24(28)17-8-2-1-3-9-17/h1-13,15,20,24,26-28H,14,16H2/p+1/t20-,24-/m1/s1
CGTRDQPQQVXQOU-HYBUGGRVSA-O
CSID:1811786, http://www.chemspider.com/Chemical-Structure.1811786.html (accessed 13:44, May 21, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.11 (Adapted Stein & Brown method) Melting Pt (deg C): 236.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-014 (Modified Grain method) Subcooled liquid VP: 5.35E-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): 2.798 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84214 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 : 6.87E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.203E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -14.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8743 Biowin2 (Non-Linear Model) : 0.5115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2603 (weeks-months) Biowin4 (Primary Survey Model) : 3.2275 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0559 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3703 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): 7.13E-010 Pa (5.35E-012 mm Hg) Log Koa (Koawin est ): 19.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21E+003 Octanol/air (Koa) model: 5.51E+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 = 301.5225 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.541 Min 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 : 1.445E+006 Log Koc: 6.160 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 = 2.350 (BCF = 223.8) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 6.87E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685E+013 hours (7.021E+011 days) Half-Life from Model Lake : 1.838E+014 hours (7.659E+012 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.000115 0.851 1000 Water 9.04 900 1000 Soil 77.6 1.8e+003 1000 Sediment 13.3 8.1e+003 0 Persistence Time: 2.11e+003 hr
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