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N-{3-Oxo-3-[(3,4,5-trimethoxyphenyl)amino]propyl}-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide
COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)N2CCc3c4ccccc4[nH]c3C2
InChI=1S/C24H28N4O5/c1-31-20-12-15(13-21(32-2)23(20)33-3)26-22(29)8-10-25-24(30)28-11-9-17-16-6-4-5-7-18(16)27-19(17)14-28/h4-7,12-13,27H,8-11,14H2,1-3H3,(H,25,30)(H,26,29)
VOELFYYDBOWSDF-UHFFFAOYSA-N
CSID:21370744, http://www.chemspider.com/Chemical-Structure.21370744.html (accessed 11:44, May 13, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.36 (Adapted Stein & Brown method) Melting Pt (deg C): 307.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-017 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 24.93 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.386E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -22.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1927 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8958 (months ) Biowin4 (Primary Survey Model) : 3.5631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1359 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2062 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): 1.92E-011 Pa (1.44E-013 mm Hg) Log Koa (Koawin est ): 24.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+005 Octanol/air (Koa) model: 1.2E+012 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 = 429.9734 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.911 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 : 9.528E+004 Log Koc: 4.979 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 = 0.887 (BCF = 7.715) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 5.74E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.17E+021 hours (9.041E+019 days) Half-Life from Model Lake : 2.367E+022 hours (9.863E+020 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 5.86e-011 0.597 1000 Water 21.9 1.44e+003 1000 Soil 78 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.95e+003 hr
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