N-{2-(1,3-Benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl}cyclohexanecarboxamide
COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C3CCCCC3)c4ccc5c(c4)OCO5
InChI=1S/C27H35N3O4/c1-32-23-10-8-22(9-11-23)29-13-15-30(16-14-29)24(18-28-27(31)20-5-3-2-4-6-20)21-7-12-25-26(17-21)34-19-33-25/h7-12,17,20,24H,2-6,13-16,18-19H2,1H3,(H,28,31)
GZKQFQMTVICWQB-UHFFFAOYSA-N
CSID:20437613, http://www.chemspider.com/Chemical-Structure.20437613.html (accessed 16:31, Dec 3, 2023)
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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.62 (Adapted Stein & Brown method) Melting Pt (deg C): 269.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-014 (Modified Grain method) Subcooled liquid VP: 2E-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): 0.1013 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.498E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -17.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7212 Biowin2 (Non-Linear Model) : 0.8002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4321 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0368 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1770 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1966 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): 2.67E-009 Pa (2E-011 mm Hg) Log Koa (Koawin est ): 22.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+003 Octanol/air (Koa) model: 3.11E+009 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 = 330.4582 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.304 Min 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 : 7.719E+005 Log Koc: 5.888 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 = 2.969 (BCF = 930.4) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 1.11E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.138E+016 hours (4.742E+014 days) Half-Life from Model Lake : 1.242E+017 hours (5.173E+015 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 1.41e-008 0.777 1000 Water 3.27 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 9.21 3.89e+004 0 Persistence Time: 8.96e+003 hr
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