Try beta.chemspider
1-[4-(4-Fluorophenyl)-1-piperazinyl]-2-hydroxy-2,2-diphenylethanone
c1ccc(cc1)C(c2ccccc2)(C(=O)N3CCN(CC3)c4ccc(cc4)F)O
InChI=1S/C24H23FN2O2/c25-21-11-13-22(14-12-21)26-15-17-27(18-16-26)23(28)24(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,29H,15-18H2
AIBZAKODYBTTAS-UHFFFAOYSA-N
CSID:2156798, http://www.chemspider.com/Chemical-Structure.2156798.html (accessed 09:13, Apr 26, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.19 (Adapted Stein & Brown method) Melting Pt (deg C): 222.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-013 (Modified Grain method) Subcooled liquid VP: 4.18E-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): 5.634 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 158.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.936E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -11.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1712 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4523 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0716 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1287 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5206 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): 5.57E-009 Pa (4.18E-011 mm Hg) Log Koa (Koawin est ): 15.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 538 Octanol/air (Koa) model: 257 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 = 103.9874 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.234 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 : 3.229E+004 Log Koc: 4.509 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 = 1.819 (BCF = 65.97) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 4.35E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.66E+010 hours (1.108E+009 days) Half-Life from Model Lake : 2.901E+011 hours (1.209E+010 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.00233 2.47 1000 Water 5.72 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.329 3.89e+004 0 Persistence Time: 6.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight