Try beta.chemspider
N-[2-(Cyclopentylamino)-2-oxo-1-(4-pyridinyl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N-(4-methylphenyl)succinamide
Cc1ccc(cc1)N(C(c2ccncc2)C(=O)NC3CCCC3)C(=O)CCC(=O)Nc4cc(on4)C
InChI=1S/C27H31N5O4/c1-18-7-9-22(10-8-18)32(25(34)12-11-24(33)30-23-17-19(2)36-31-23)26(20-13-15-28-16-14-20)27(35)29-21-5-3-4-6-21/h7-10,13-17,21,26H,3-6,11-12H2,1-2H3,(H,29,35)(H,30,31,33)
JXCVXWJRDLOMHX-UHFFFAOYSA-N
CSID:560572, http://www.chemspider.com/Chemical-Structure.560572.html (accessed 05:40, Jul 9, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.67 (Adapted Stein & Brown method) Melting Pt (deg C): 325.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-018 (Modified Grain method) Subcooled liquid VP: 1.26E-014 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): 34.22 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 613.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.582E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -19.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0997 Biowin2 (Non-Linear Model) : 0.9746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5908 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6019 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0606 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1844 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): 1.68E-012 Pa (1.26E-014 mm Hg) Log Koa (Koawin est ): 23.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+006 Octanol/air (Koa) model: 3.08E+010 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 = 195.8990 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.655 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 : 3.393E+006 Log Koc: 6.531 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 = 1.723 (BCF = 52.85) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 2.75E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.711E+018 hours (1.963E+017 days) Half-Life from Model Lake : 5.139E+019 hours (2.141E+018 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 1.03e-007 1.31 1000 Water 6 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.25 3.89e+004 0 Persistence Time: 6.9e+003 hr
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