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2-(4-{[(4-Ethoxyphenyl)carbamoyl]amino}-1-piperidinyl)-N-(2-methylcyclohexyl)acetamide
CCOc1ccc(cc1)NC(=O)NC2CCN(CC2)CC(=O)NC3CCCCC3C
InChI=1S/C23H36N4O3/c1-3-30-20-10-8-18(9-11-20)24-23(29)25-19-12-14-27(15-13-19)16-22(28)26-21-7-5-4-6-17(21)2/h8-11,17,19,21H,3-7,12-16H2,1-2H3,(H,26,28)(H2,24,25,29)
XAKRQMQQJBGDEX-UHFFFAOYSA-N
CSID:2472032, http://www.chemspider.com/Chemical-Structure.2472032.html (accessed 14:38, Jun 14, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.81 (Adapted Stein & Brown method) Melting Pt (deg C): 263.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-013 (Modified Grain method) Subcooled liquid VP: 4.34E-011 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): 1.383 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 229.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.201E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -16.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6860 Biowin2 (Non-Linear Model) : 0.4527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9115 (months ) Biowin4 (Primary Survey Model) : 3.2413 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0376 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9593 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): 5.79E-009 Pa (4.34E-011 mm Hg) Log Koa (Koawin est ): 20.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 518 Octanol/air (Koa) model: 1.33E+008 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 = 179.1034 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 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 : 7525 Log Koc: 3.876 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 = 2.223 (BCF = 167.2) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 2.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.193E+015 hours (1.747E+014 days) Half-Life from Model Lake : 4.574E+016 hours (1.906E+015 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 5.01e-008 1.43 1000 Water 8.74 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.89e+003 hr
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