Try beta.chemspider
1'-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}methyl)spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
c1ccc2c(c1)C3(C(=O)N2CN4CCN(CC4)c5cccc(c5)C(F)(F)F)OCCCO3
InChI=1S/C23H24F3N3O3/c24-23(25,26)17-5-3-6-18(15-17)28-11-9-27(10-12-28)16-29-20-8-2-1-7-19(20)22(21(29)30)31-13-4-14-32-22/h1-3,5-8,15H,4,9-14,16H2
YKYJKXCXOPVCPX-UHFFFAOYSA-N
CSID:3660179, http://www.chemspider.com/Chemical-Structure.3660179.html (accessed 07:51, Jul 6, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.08 (Adapted Stein & Brown method) Melting Pt (deg C): 226.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-011 (Modified Grain method) Subcooled liquid VP: 4.72E-009 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): 2.925 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.522E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -11.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0649 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9041 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3843 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2862 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3078 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): 6.29E-007 Pa (4.72E-009 mm Hg) Log Koa (Koawin est ): 14.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77 Octanol/air (Koa) model: 76.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.4001 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8722 Log Koc: 3.941 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 = 1.755 (BCF = 56.92) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.015E+010 hours (4.23E+008 days) Half-Life from Model Lake : 1.107E+011 hours (4.614E+009 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 6.7e-005 1.95 1000 Water 5.83 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.27 3.89e+004 0 Persistence Time: 6.98e+003 hr
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