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N-Isopropyl-N'-{2-[4-(4-methylbenzoyl)-1-piperazinyl]ethyl}ethanediamide
Cc1ccc(cc1)C(=O)N2CCN(CC2)CCNC(=O)C(=O)NC(C)C
InChI=1S/C19H28N4O3/c1-14(2)21-18(25)17(24)20-8-9-22-10-12-23(13-11-22)19(26)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,20,24)(H,21,25)
RGGQTBPWAKFRMZ-UHFFFAOYSA-N
CSID:1486084, http://www.chemspider.com/Chemical-Structure.1486084.html (accessed 17:35, May 23, 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) = -0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.57 (Adapted Stein & Brown method) Melting Pt (deg C): 259.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-013 (Modified Grain method) Subcooled liquid VP: 7.57E-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): 311.9 log Kow used: -0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.178E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -18.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0558 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9103 (months ) Biowin4 (Primary Survey Model) : 3.5874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1370 Biowin6 (MITI Non-Linear Model): 0.0285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4490 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): 1.01E-008 Pa (7.57E-011 mm Hg) Log Koa (Koawin est ): 18.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 297 Octanol/air (Koa) model: 5.85E+005 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 = 151.2474 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 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 : 8465 Log Koc: 3.928 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 = 0.500 (BCF = 3.162) log Kow used: -0.09 (estimated) Volatilization from Water: Henry LC: 8.34E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.333E+017 hours (5.553E+015 days) Half-Life from Model Lake : 1.454E+018 hours (6.058E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.01e-009 1.7 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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