Try beta.chemspider
1-[4-(3-Fluoropropoxy)benzyl]-4-phenylpiperazine
c1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)OCCCF
InChI=1S/C20H25FN2O/c21-11-4-16-24-20-9-7-18(8-10-20)17-22-12-14-23(15-13-22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2
RRMQBTUNVZANGY-UHFFFAOYSA-N
CSID:2943715, http://www.chemspider.com/Chemical-Structure.2943715.html (accessed 22:50, May 16, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.32 (Adapted Stein & Brown method) Melting Pt (deg C): 158.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-007 (Modified Grain method) Subcooled liquid VP: 4.16E-006 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): 13.02 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5269 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.875E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -7.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4407 Biowin2 (Non-Linear Model) : 0.1137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9277 (months ) Biowin4 (Primary Survey Model) : 2.8799 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0234 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1857 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): 0.000555 Pa (4.16E-006 mm Hg) Log Koa (Koawin est ): 12.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00541 Octanol/air (Koa) model: 0.426 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.163 Mackay model : 0.302 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.2857 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.732 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.619E+004 Log Koc: 4.882 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 = 2.740 (BCF = 549) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 4.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.551E+006 hours (1.063E+005 days) Half-Life from Model Lake : 2.782E+007 hours (1.159E+006 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00207 0.858 1000 Water 8.13 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 7.49 1.3e+004 0 Persistence Time: 2.89e+003 hr
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