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N-[2-(Cyclohexylamino)-2-oxo-1-phenylethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N-(tetrahydro-2-furanylmethyl)succinamide
Cc1cc(no1)NC(=O)CCC(=O)N(CC2CCCO2)C(c3ccccc3)C(=O)NC4CCCCC4
InChI=1S/C27H36N4O5/c1-19-17-23(30-36-19)29-24(32)14-15-25(33)31(18-22-13-8-16-35-22)26(20-9-4-2-5-10-20)27(34)28-21-11-6-3-7-12-21/h2,4-5,9-10,17,21-22,26H,3,6-8,11-16,18H2,1H3,(H,28,34)(H,29,30,32)
KWSYWMIXNHQMRQ-UHFFFAOYSA-N
CSID:2457480, http://www.chemspider.com/Chemical-Structure.2457480.html (accessed 02:00, Apr 30, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.01 (Adapted Stein & Brown method) Melting Pt (deg C): 320.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-017 (Modified Grain method) Subcooled liquid VP: 2.61E-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): 0.9599 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 913.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.373E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -20.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9770 Biowin2 (Non-Linear Model) : 0.9515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8776 (months ) Biowin4 (Primary Survey Model) : 3.6742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0280 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6211 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): 3.48E-012 Pa (2.61E-014 mm Hg) Log Koa (Koawin est ): 23.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+005 Octanol/air (Koa) model: 8.99E+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 = 231.2014 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 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 : 1.547E+005 Log Koc: 5.190 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 = 1.910 (BCF = 81.24) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.64E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.956E+018 hours (3.315E+017 days) Half-Life from Model Lake : 8.679E+019 hours (3.616E+018 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 7.05e-008 1.11 1000 Water 9.42 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.614 1.3e+004 0 Persistence Time: 2.81e+003 hr
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