Try beta.chemspider
Ethyl 4-methyl-2-{[N-methyl-N-(1-methyl-4-piperidinyl)glycyl]amino}-5-(phenylcarbamoyl)-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)CN(C)C2CCN(CC2)C)C(=O)Nc3ccccc3)C
InChI=1S/C24H32N4O4S/c1-5-32-24(31)20-16(2)21(22(30)25-17-9-7-6-8-10-17)33-23(20)26-19(29)15-28(4)18-11-13-27(3)14-12-18/h6-10,18H,5,11-15H2,1-4H3,(H,25,30)(H,26,29)
ITGPBCICMCXATJ-UHFFFAOYSA-N
CSID:3226223, http://www.chemspider.com/Chemical-Structure.3226223.html (accessed 00:35, May 10, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.46 (Adapted Stein & Brown method) Melting Pt (deg C): 300.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-016 (Modified Grain method) Subcooled liquid VP: 3.61E-013 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): 6.449 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 254.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.951E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -17.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8893 Biowin2 (Non-Linear Model) : 0.9756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6241 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1661 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0074 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5356 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): 4.81E-011 Pa (3.61E-013 mm Hg) Log Koa (Koawin est ): 20.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E+004 Octanol/air (Koa) model: 4.15E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.8850 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.512E+004 Log Koc: 4.179 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.302 (BCF = 20.04) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 5.76E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.21E+016 hours (9.207E+014 days) Half-Life from Model Lake : 2.411E+017 hours (1.004E+016 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 8.62e-007 1.18 1000 Water 10.8 4.32e+003 1000 Soil 89.1 8.64e+003 1000 Sediment 0.119 3.89e+004 0 Persistence Time: 5.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight