Try beta.chemspider
4-(1,3-Benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-1-piperazinecarboxamide
Cc1ccc(cc1)NC(=O)N2CCN(CC2)Cc3ccc4c(c3)OCO4
InChI=1S/C20H23N3O3/c1-15-2-5-17(6-3-15)21-20(24)23-10-8-22(9-11-23)13-16-4-7-18-19(12-16)26-14-25-18/h2-7,12H,8-11,13-14H2,1H3,(H,21,24)
KGLGGJYBQXRGID-UHFFFAOYSA-N
CSID:1042093, http://www.chemspider.com/Chemical-Structure.1042093.html (accessed 23:52, Jun 3, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.06 (Adapted Stein & Brown method) Melting Pt (deg C): 217.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-010 (Modified Grain method) Subcooled liquid VP: 1.53E-008 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): 140.7 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1199.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.495E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -12.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2660 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0712 (months ) Biowin4 (Primary Survey Model) : 2.9618 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1802 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3014 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): 2.04E-006 Pa (1.53E-008 mm Hg) Log Koa (Koawin est ): 14.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47 Octanol/air (Koa) model: 102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 432.6787 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.799 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 196.9 Log Koc: 2.294 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 = 0.763 (BCF = 5.799) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 4.68E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.352E+011 hours (9.799E+009 days) Half-Life from Model Lake : 2.566E+012 hours (1.069E+011 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 2.98e-006 0.491 1000 Water 25.4 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.8e+003 hr
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