Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-1-[4-(2-Methoxyphenyl)-1-piperidinyl]-2-{4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl}-1-propanone
C[C@H](C(=O)N1CCC(CC1)c2ccccc2OC)N3CCN(CC3)c4ccc(cn4)C(F)(F)F
InChI=1S/C25H31F3N4O2/c1-18(24(33)32-11-9-19(10-12-32)21-5-3-4-6-22(21)34-2)30-13-15-31(16-14-30)23-8-7-20(17-29-23)25(26,27)28/h3-8,17-19H,9-16H2,1-2H3/t18-/m1/s1
IBLCWIZGTLCAON-GOSISDBHSA-N
CSID:2087839, http://www.chemspider.com/Chemical-Structure.2087839.html (accessed 06:07, May 7, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.88 (Adapted Stein & Brown method) Melting Pt (deg C): 227.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-011 (Modified Grain method) Subcooled liquid VP: 4.5E-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): 0.0891 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 425.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.153E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -14.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1681 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7222 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5051 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3790 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0969 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): 6E-007 Pa (4.5E-009 mm Hg) Log Koa (Koawin est ): 19.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5 Octanol/air (Koa) model: 1.25E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2763 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 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 : 1.499E+006 Log Koc: 6.176 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 = 2.956 (BCF = 903.9) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 2.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.734E+013 hours (1.972E+012 days) Half-Life from Model Lake : 5.164E+014 hours (2.152E+013 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 1.22e-008 2.46 1000 Water 3.28 4.32e+003 1000 Soil 87.7 8.64e+003 1000 Sediment 9.03 3.89e+004 0 Persistence Time: 8.94e+003 hr
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