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1-(4-Isopropylphenyl)-N-(3-phenylpropyl)-9H-beta-carboline-3-carboxamide
CC(C)c1ccc(cc1)c2c3c(cc(n2)C(=O)NCCCc4ccccc4)c5ccccc5[nH]3
InChI=1S/C30H29N3O/c1-20(2)22-14-16-23(17-15-22)28-29-25(24-12-6-7-13-26(24)32-29)19-27(33-28)30(34)31-18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,19-20,32H,8,11,18H2,1-2H3,(H,31,34)
CSSSAVOCTJPTEH-UHFFFAOYSA-N
CSID:4614342, http://www.chemspider.com/Chemical-Structure.4614342.html (accessed 22:42, May 16, 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) = 7.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.54 (Adapted Stein & Brown method) Melting Pt (deg C): 295.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-016 (Modified Grain method) Subcooled liquid VP: 7.07E-013 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): 2.293e-005 log Kow used: 7.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.785E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.87 (KowWin est) Log Kaw used: -15.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5937 Biowin2 (Non-Linear Model) : 0.2231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6790 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1481 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5347 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7967 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): 9.43E-011 Pa (7.07E-013 mm Hg) Log Koa (Koawin est ): 23.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E+004 Octanol/air (Koa) model: 4.84E+010 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 = 129.4374 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.992 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 : 2.224E+007 Log Koc: 7.347 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 = 3.623 (BCF = 4197) log Kow used: 7.87 (estimated) Volatilization from Water: Henry LC: 9.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.348E+014 hours (5.616E+012 days) Half-Life from Model Lake : 1.47E+015 hours (6.126E+013 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 2.31e-005 1.98 1000 Water 0.596 4.32e+003 1000 Soil 52.7 8.64e+003 1000 Sediment 46.7 3.89e+004 0 Persistence Time: 1.49e+004 hr
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