Try beta.chemspider
1-(1,3-Benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-beta-carboline-3-carboxamide
COc1ccc(cc1OC)CCNC(=O)c2cc3c4ccccc4[nH]c3c(n2)c5ccc6c(c5)OCO6
InChI=1S/C29H25N3O5/c1-34-23-9-7-17(13-25(23)35-2)11-12-30-29(33)22-15-20-19-5-3-4-6-21(19)31-28(20)27(32-22)18-8-10-24-26(14-18)37-16-36-24/h3-10,13-15,31H,11-12,16H2,1-2H3,(H,30,33)
DNZRXCDGBDMSHW-UHFFFAOYSA-N
CSID:4615113, http://www.chemspider.com/Chemical-Structure.4615113.html (accessed 23:35, Apr 25, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.83 (Adapted Stein & Brown method) Melting Pt (deg C): 320.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-017 (Modified Grain method) Subcooled liquid VP: 2.48E-014 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): 0.0009305 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.128E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -21.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9158 Biowin2 (Non-Linear Model) : 0.9909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3934 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4511 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0589 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0812 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): 3.31E-012 Pa (2.48E-014 mm Hg) Log Koa (Koawin est ): 26.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+005 Octanol/air (Koa) model: 2.31E+014 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 = 199.2112 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 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 : 7.605E+006 Log Koc: 6.881 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 = 3.632 (BCF = 4288) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 1.11E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+020 hours (4.892E+018 days) Half-Life from Model Lake : 1.281E+021 hours (5.337E+019 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 1.21e-009 1.29 1000 Water 1.73 4.32e+003 1000 Soil 67.8 8.64e+003 1000 Sediment 30.5 3.89e+004 0 Persistence Time: 1.16e+004 hr
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