Try beta.chemspider
1-[1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-methyl-1-piperidinyl)ethanone
Cc1cc(c(n1c2ccccc2F)C)C(=O)CN3CCC(CC3)C
InChI=1S/C20H25FN2O/c1-14-8-10-22(11-9-14)13-20(24)17-12-15(2)23(16(17)3)19-7-5-4-6-18(19)21/h4-7,12,14H,8-11,13H2,1-3H3
WVBWCGCTOWVHQS-UHFFFAOYSA-N
CSID:1763258, http://www.chemspider.com/Chemical-Structure.1763258.html (accessed 12:58, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.14 (Adapted Stein & Brown method) Melting Pt (deg C): 170.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-008 (Modified Grain method) Subcooled liquid VP: 2.26E-006 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): 2.229 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -10.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3079 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6395 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9401 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0505 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3455 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): 0.000301 Pa (2.26E-006 mm Hg) Log Koa (Koawin est ): 15.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00996 Octanol/air (Koa) model: 1.19E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.443 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.2071 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.263E+005 Log Koc: 5.101 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 = 2.591 (BCF = 389.7) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 1.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.147E+008 hours (3.811E+007 days) Half-Life from Model Lake : 9.979E+009 hours (4.158E+008 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 2.19e-006 1.03 1000 Water 2.24 4.32e+003 1000 Soil 74.4 8.64e+003 1000 Sediment 23.4 3.89e+004 0 Persistence Time: 1.06e+004 hr
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