Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,9S)-11-(1-Acetyl-4-piperidinyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
FC(F)(F)Oc5ccc(C\1=C\C=C3/N(C/1=O)C[C@@H]4CN(C2CCN(C(=O)C)CC2)C[C@H]3C4)cc5
InChI=1S/C25H28F3N3O3/c1-16(32)29-10-8-20(9-11-29)30-13-17-12-19(15-30)23-7-6-22(24(33)31(23)14-17)18-2-4-21(5-3-18)34-25(26,27)28/h2-7,17,19-20H,8-15H2,1H3/t17-,19+/m0/s1
VBDJHHDELIKJQO-PKOBYXMFSA-N
CSID:5988297, http://www.chemspider.com/Chemical-Structure.5988297.html (accessed 01:45, May 25, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.35 (Adapted Stein & Brown method) Melting Pt (deg C): 245.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-012 (Modified Grain method) Subcooled liquid VP: 4.35E-010 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): 0.8818 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.256E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -14.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3477 Biowin2 (Non-Linear Model) : 0.0179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2140 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0459 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6466 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): 5.8E-008 Pa (4.35E-010 mm Hg) Log Koa (Koawin est ): 17.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.7 Octanol/air (Koa) model: 1.06E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.4977 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min 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 : 1.228E+006 Log Koc: 6.089 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 = 2.064 (BCF = 116) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.803E+012 hours (2.418E+011 days) Half-Life from Model Lake : 6.331E+013 hours (2.638E+012 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 1.31e-006 0.348 1000 Water 4.62 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.646 3.89e+004 0 Persistence Time: 7.7e+003 hr
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