Try beta.chemspider
1-{[3-(3-Fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxyphenyl)-2-methylpiperazine
CC1CN(CCN1Cc2nc(no2)Cc3cccc(c3)F)c4ccc(cc4)OC
InChI=1S/C22H25FN4O2/c1-16-14-27(19-6-8-20(28-2)9-7-19)11-10-26(16)15-22-24-21(25-29-22)13-17-4-3-5-18(23)12-17/h3-9,12,16H,10-11,13-15H2,1-2H3
GYEKTZVRDOGVSU-UHFFFAOYSA-N
CSID:17317630, http://www.chemspider.com/Chemical-Structure.17317630.html (accessed 19:31, May 21, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.02 (Adapted Stein & Brown method) Melting Pt (deg C): 203.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 8.75E-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): 19.01 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.128E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -11.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4751 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2735 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7218 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3976 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5079 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): 1.17E-005 Pa (8.75E-008 mm Hg) Log Koa (Koawin est ): 15.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.7009 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.768 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.304E+005 Log Koc: 5.115 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 = 2.219 (BCF = 165.4) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 7.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.633E+010 hours (6.803E+008 days) Half-Life from Model Lake : 1.781E+011 hours (7.422E+009 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 1.8e-006 0.959 1000 Water 4.3 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.93e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight