Try beta.chemspider
1-(5-Methoxy-1,2-dimethyl-1H-indol-3-yl)-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-propanone
Cc1c(c2cc(ccc2n1C)OC)C(=O)C(C)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChI=1S/C25H28F3N3O2/c1-16-23(21-15-20(33-4)8-9-22(21)29(16)3)24(32)17(2)30-10-12-31(13-11-30)19-7-5-6-18(14-19)25(26,27)28/h5-9,14-15,17H,10-13H2,1-4H3
SWJOKCNDDQZLIH-UHFFFAOYSA-N
CSID:2947120, http://www.chemspider.com/Chemical-Structure.2947120.html (accessed 02:11, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.06 (Adapted Stein & Brown method) Melting Pt (deg C): 219.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-011 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.1041 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.518E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -11.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2087 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0057 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3207 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3310 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4519 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): 1.52E-006 Pa (1.14E-008 mm Hg) Log Koa (Koawin est ): 17.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97 Octanol/air (Koa) model: 3.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.0775 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.496 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.324E+005 Log Koc: 5.636 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 = 3.062 (BCF = 1152) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 1.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.172E+009 hours (2.988E+008 days) Half-Life from Model Lake : 7.824E+010 hours (3.26E+009 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 2.09e-005 0.917 1000 Water 1.22 4.32e+003 1000 Soil 60.9 8.64e+003 1000 Sediment 37.8 3.89e+004 0 Persistence Time: 1.29e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight