Try beta.chemspider
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-N-(2,5-difluorophenyl)acetamide
c1cc2c(cc1CN3CCN(CC3)CC(=O)Nc4cc(ccc4F)F)OCO2
InChI=1S/C20H21F2N3O3/c21-15-2-3-16(22)17(10-15)23-20(26)12-25-7-5-24(6-8-25)11-14-1-4-18-19(9-14)28-13-27-18/h1-4,9-10H,5-8,11-13H2,(H,23,26)
WFHFTIDZLMITBG-UHFFFAOYSA-N
CSID:4004872, http://www.chemspider.com/Chemical-Structure.4004872.html (accessed 23:18, May 17, 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) = 0.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.41 (Adapted Stein & Brown method) Melting Pt (deg C): 222.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.48E-011 (Modified Grain method) Subcooled liquid VP: 8.33E-009 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): 1299 log Kow used: 0.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2212e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.556E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.51 (KowWin est) Log Kaw used: -13.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9529 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9436 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9228 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2110 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4509 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): 1.11E-006 Pa (8.33E-009 mm Hg) Log Koa (Koawin est ): 14.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7 Octanol/air (Koa) model: 53.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 468.9623 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.422 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 570.6 Log Koc: 2.756 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: 0.51 (estimated) Volatilization from Water: Henry LC: 3.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.183E+012 hours (1.326E+011 days) Half-Life from Model Lake : 3.472E+013 hours (1.447E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.95e-007 0.459 1000 Water 51.5 4.32e+003 1000 Soil 48.4 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.57e+003 hr
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