Try beta.chemspider
Diethyl 5-{2,5-dimethyl-3-[(4-methyl-1-piperidinyl)acetyl]-1H-pyrrol-1-yl}isophthalate
CCOC(=O)c1cc(cc(c1)n2c(cc(c2C)C(=O)CN3CCC(CC3)C)C)C(=O)OCC
InChI=1S/C26H34N2O5/c1-6-32-25(30)20-13-21(26(31)33-7-2)15-22(14-20)28-18(4)12-23(19(28)5)24(29)16-27-10-8-17(3)9-11-27/h12-15,17H,6-11,16H2,1-5H3
XRHAYNYQQOYMQO-UHFFFAOYSA-N
CSID:1259074, http://www.chemspider.com/Chemical-Structure.1259074.html (accessed 19:36, May 21, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.00 (Adapted Stein & Brown method) Melting Pt (deg C): 227.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-011 (Modified Grain method) Subcooled liquid VP: 4.47E-009 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): 0.153 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.019 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 : 7.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.185E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -14.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7904 Biowin2 (Non-Linear Model) : 0.9605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0481 (months ) Biowin4 (Primary Survey Model) : 3.2025 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4368 Biowin6 (MITI Non-Linear Model): 0.0792 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0136 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): 5.96E-007 Pa (4.47E-009 mm Hg) Log Koa (Koawin est ): 20.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.03 Octanol/air (Koa) model: 5.47E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.9586 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.707E+004 Log Koc: 4.756 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.358E-001 L/mol-sec Kb Half-Life at pH 8: 23.888 days Kb Half-Life at pH 7: 238.875 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.939 (BCF = 868.8) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 7.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.722E+013 hours (7.174E+011 days) Half-Life from Model Lake : 1.878E+014 hours (7.826E+012 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 6.02e-008 1.02 1000 Water 2.89 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 43.5 1.3e+004 0 Persistence Time: 4.91e+003 hr
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