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4-(3-Methoxybenzoyl)-N-[3-(4-morpholinyl)propyl]-1H-pyrrole-2-carboxamide
COc1cccc(c1)C(=O)c2cc([nH]c2)C(=O)NCCCN3CCOCC3
InChI=1S/C20H25N3O4/c1-26-17-5-2-4-15(12-17)19(24)16-13-18(22-14-16)20(25)21-6-3-7-23-8-10-27-11-9-23/h2,4-5,12-14,22H,3,6-11H2,1H3,(H,21,25)
HJUKHIZHLLMBKR-UHFFFAOYSA-N
CSID:3508094, http://www.chemspider.com/Chemical-Structure.3508094.html (accessed 08:58, Jun 5, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.35 (Adapted Stein & Brown method) Melting Pt (deg C): 243.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-012 (Modified Grain method) Subcooled liquid VP: 5.52E-010 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): 141.6 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.146E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -19.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3670 Biowin2 (Non-Linear Model) : 0.0313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9801 (months ) Biowin4 (Primary Survey Model) : 3.2744 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2402 Biowin6 (MITI Non-Linear Model): 0.0420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3320 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): 7.36E-008 Pa (5.52E-010 mm Hg) Log Koa (Koawin est ): 21.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.8 Octanol/air (Koa) model: 3.37E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.2860 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 593.8 Log Koc: 2.774 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 = -0.178 (BCF = 0.6639) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.05E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.075E+018 hours (4.478E+016 days) Half-Life from Model Lake : 1.172E+019 hours (4.885E+017 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 2.23e-011 1.19 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.69e+003 hr
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