Try beta.chemspider
Methyl 4-{2,5-dimethyl-3-[(4-methyl-1-piperidinyl)acetyl]-1H-pyrrol-1-yl}benzoate
Cc1cc(c(n1c2ccc(cc2)C(=O)OC)C)C(=O)CN3CCC(CC3)C
InChI=1S/C22H28N2O3/c1-15-9-11-23(12-10-15)14-21(25)20-13-16(2)24(17(20)3)19-7-5-18(6-8-19)22(26)27-4/h5-8,13,15H,9-12,14H2,1-4H3
CLMJNQLZLXMONX-UHFFFAOYSA-N
CSID:4408556, http://www.chemspider.com/Chemical-Structure.4408556.html (accessed 14:40, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.19 (Adapted Stein & Brown method) Melting Pt (deg C): 201.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-007 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): 2.621 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90.022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.960E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -12.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6572 Biowin2 (Non-Linear Model) : 0.5828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0981 (months ) Biowin4 (Primary Survey Model) : 3.0978 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2582 Biowin6 (MITI Non-Linear Model): 0.0402 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2533 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 17.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 9.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.7681 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.58E+004 Log Koc: 4.554 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.809E-002 L/mol-sec Kb Half-Life at pH 8: 210.612 days Kb Half-Life at pH 7: 5.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.310 (BCF = 204) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 6.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.762E+011 hours (7.34E+009 days) Half-Life from Model Lake : 1.922E+012 hours (8.007E+010 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 2.79e-007 1.03 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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