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1-(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-2-(4-benzyl-1-piperidinyl)ethanone
Cc1c(c2cc(ccc2n1Cc3ccccc3)OC)C(=O)CN4CCC(CC4)Cc5ccccc5
InChI=1S/C31H34N2O2/c1-23-31(30(34)22-32-17-15-25(16-18-32)19-24-9-5-3-6-10-24)28-20-27(35-2)13-14-29(28)33(23)21-26-11-7-4-8-12-26/h3-14,20,25H,15-19,21-22H2,1-2H3
AWPPDBWDDNBLKV-UHFFFAOYSA-N
CSID:1449977, http://www.chemspider.com/Chemical-Structure.1449977.html (accessed 20:31, 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) = 8.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.48 (Adapted Stein & Brown method) Melting Pt (deg C): 258.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-013 (Modified Grain method) Subcooled liquid VP: 8.58E-011 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): 0.00152 log Kow used: 8.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.856E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.07 (KowWin est) Log Kaw used: -11.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8244 Biowin2 (Non-Linear Model) : 0.6698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7269 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8141 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2699 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2520 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): 1.14E-008 Pa (8.58E-011 mm Hg) Log Koa (Koawin est ): 19.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 262 Octanol/air (Koa) model: 3.56E+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 = 313.0574 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.600 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 : 2.898E+007 Log Koc: 7.462 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 = 2.500 (BCF = 316.5) log Kow used: 8.07 (estimated) Volatilization from Water: Henry LC: 1.98E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.388E+009 hours (2.661E+008 days) Half-Life from Model Lake : 6.968E+010 hours (2.903E+009 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0017 0.82 1000 Water 0.67 4.32e+003 1000 Soil 46.5 8.64e+003 1000 Sediment 52.9 3.89e+004 0 Persistence Time: 1.26e+004 hr
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