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N-(4-Chloro-2-methoxy-5-methylphenyl)-2-[4-(cyclopropylcarbonyl)-1-piperazinyl]acetamide
CC1=CC(=C(C=C1Cl)OC)NC(=O)CN2CCN(CC2)C(=O)C3CC3
InChI=1S/C18H24ClN3O3/c1-12-9-15(16(25-2)10-14(12)19)20-17(23)11-21-5-7-22(8-6-21)18(24)13-3-4-13/h9-10,13H,3-8,11H2,1-2H3,(H,20,23)
NDQADUCGXJYOLG-UHFFFAOYSA-N
CSID:7647361, http://www.chemspider.com/Chemical-Structure.7647361.html (accessed 13:26, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.44 (Adapted Stein & Brown method) Melting Pt (deg C): 227.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-011 (Modified Grain method) Subcooled liquid VP: 4.36E-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): 406.5 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5204.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.482E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -13.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7926 Biowin2 (Non-Linear Model) : 0.8561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6879 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2860 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2321 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8956 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): 5.81E-007 Pa (4.36E-009 mm Hg) Log Koa (Koawin est ): 14.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16 Octanol/air (Koa) model: 71.6 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 = 129.1925 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.993 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2121 Log Koc: 3.326 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 = 0.280 (BCF = 1.905) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 1.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.179E+011 hours (2.991E+010 days) Half-Life from Model Lake : 7.831E+012 hours (3.263E+011 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 3.53e-006 1.99 1000 Water 42.6 4.32e+003 1000 Soil 57.3 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.85e+003 hr
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