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4-{4-[2-(Cyclohexyloxy)-5-(methylsulfonyl)benzoyl]-1-piperazinyl}-3-fluorobenzonitrile
CS(=O)(=O)C1=CC(=C(C=C1)OC2CCCCC2)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)C#N)F
InChI=1S/C25H28FN3O4S/c1-34(31,32)20-8-10-24(33-19-5-3-2-4-6-19)21(16-20)25(30)29-13-11-28(12-14-29)23-9-7-18(17-27)15-22(23)26/h7-10,15-16,19H,2-6,11-14H2,1H3
PPNMPBDJTSOMCR-UHFFFAOYSA-N
CSID:9412140, http://www.chemspider.com/Chemical-Structure.9412140.html (accessed 22:08, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.18 (Adapted Stein & Brown method) Melting Pt (deg C): 273.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-014 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 1.056 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.325E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -16.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1502 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2697 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1667 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3215 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): 1.59E-009 Pa (1.19E-011 mm Hg) Log Koa (Koawin est ): 19.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+003 Octanol/air (Koa) model: 3.79E+006 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 = 84.7436 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.515 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 : 2.716E+004 Log Koc: 4.434 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 = 1.697 (BCF = 49.77) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 2.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.324E+014 hours (2.635E+013 days) Half-Life from Model Lake : 6.899E+015 hours (2.875E+014 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 5.88e-007 3.03 1000 Water 6.2 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.232 3.89e+004 0 Persistence Time: 6.8e+003 hr
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