Try beta.chemspider
5-Methyl-N-(3-pyridinyl)-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide
Cn1ccc2c1cc3c(c2)N(CC3)C(=O)Nc4cccnc4
InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
QJQORSLQNXDVGE-UHFFFAOYSA-N
CSID:4979, http://www.chemspider.com/Chemical-Structure.4979.html (accessed 19:24, Apr 26, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.53 (Adapted Stein & Brown method) Melting Pt (deg C): 204.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-010 (Modified Grain method) Subcooled liquid VP: 7.14E-008 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): 74.11 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.332 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 : 5.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.625E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -12.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5085 Biowin2 (Non-Linear Model) : 0.0994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2641 (weeks-months) Biowin4 (Primary Survey Model) : 3.3387 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1609 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3923 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): 9.52E-006 Pa (7.14E-008 mm Hg) Log Koa (Koawin est ): 15.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.315 Octanol/air (Koa) model: 528 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.9804 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.164E+004 Log Koc: 4.500 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 = 1.341 (BCF = 21.93) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.971E+011 hours (8.211E+009 days) Half-Life from Model Lake : 2.15E+012 hours (8.957E+010 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 7.26e-007 1.21 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.7e+003 hr
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