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N-(4-Methoxyphenyl)-N'-(2-{4-[4-(2-methyl-2-propanyl)benzoyl]-1-piperazinyl}ethyl)ethanediamide
CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)CCNC(=O)C(=O)Nc3ccc(cc3)OC
InChI=1S/C26H34N4O4/c1-26(2,3)20-7-5-19(6-8-20)25(33)30-17-15-29(16-18-30)14-13-27-23(31)24(32)28-21-9-11-22(34-4)12-10-21/h5-12H,13-18H2,1-4H3,(H,27,31)(H,28,32)
PATJYPJWJYMDCW-UHFFFAOYSA-N
CSID:3116608, http://www.chemspider.com/Chemical-Structure.3116608.html (accessed 05:03, May 19, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.78 (Adapted Stein & Brown method) Melting Pt (deg C): 307.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-017 (Modified Grain method) Subcooled liquid VP: 1.41E-013 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): 14.24 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1172 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.173E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -20.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8986 Biowin2 (Non-Linear Model) : 0.9404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4804 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1271 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6084 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): 1.88E-011 Pa (1.41E-013 mm Hg) Log Koa (Koawin est ): 22.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+005 Octanol/air (Koa) model: 6.32E+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 = 174.8294 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 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 : 4.517E+004 Log Koc: 4.655 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 = 1.026 (BCF = 10.63) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.65E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.665E+018 hours (3.194E+017 days) Half-Life from Model Lake : 8.361E+019 hours (3.484E+018 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 9.02e-009 1.47 1000 Water 17.3 4.32e+003 1000 Soil 82.6 8.64e+003 1000 Sediment 0.0984 3.89e+004 0 Persistence Time: 3.75e+003 hr
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