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N-Cyclopropyl-2-{4-[4-(2,4-dichlorophenoxy)butanoyl]-1-piperazinyl}acetamide
c1cc(c(cc1Cl)Cl)OCCCC(=O)N2CCN(CC2)CC(=O)NC3CC3
InChI=1S/C19H25Cl2N3O3/c20-14-3-6-17(16(21)12-14)27-11-1-2-19(26)24-9-7-23(8-10-24)13-18(25)22-15-4-5-15/h3,6,12,15H,1-2,4-5,7-11,13H2,(H,22,25)
LAGZBLBSNHABRO-UHFFFAOYSA-N
CSID:11062565, http://www.chemspider.com/Chemical-Structure.11062565.html (accessed 02:01, Jul 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.75 (Adapted Stein & Brown method) Melting Pt (deg C): 241.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-012 (Modified Grain method) Subcooled liquid VP: 7.25E-010 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): 28.18 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2393.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.384E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -13.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5324 Biowin2 (Non-Linear Model) : 0.1827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4490 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1193 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2086 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8640 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): 9.67E-008 Pa (7.25E-010 mm Hg) Log Koa (Koawin est ): 15.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31 Octanol/air (Koa) model: 2.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.5519 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.876 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6784 Log Koc: 3.831 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 = 1.056 (BCF = 11.37) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 5.37E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.219E+012 hours (9.247E+010 days) Half-Life from Model Lake : 2.421E+013 hours (1.009E+012 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 3.72e-006 1.75 1000 Water 16.4 4.32e+003 1000 Soil 83.5 8.64e+003 1000 Sediment 0.0996 3.89e+004 0 Persistence Time: 3.88e+003 hr
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