Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,9R)-N-Cyclohexyl-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carboxamide
FC(F)(F)Oc5ccc(C=1\C=C/C(=O)N2C=1[C@@H]4C[C@H](C2)CN(C(=O)NC3CCCCC3)C4)cc5
InChI=1S/C25H28F3N3O3/c26-25(27,28)34-20-8-6-17(7-9-20)21-10-11-22(32)31-14-16-12-18(23(21)31)15-30(13-16)24(33)29-19-4-2-1-3-5-19/h6-11,16,18-19H,1-5,12-15H2,(H,29,33)/t16-,18+/m0/s1
GAABTWIZGNJFEK-FUHWJXTLSA-N
CSID:5484935, http://www.chemspider.com/Chemical-Structure.5484935.html (accessed 18:45, May 18, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.23 (Adapted Stein & Brown method) Melting Pt (deg C): 257.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-013 (Modified Grain method) Subcooled liquid VP: 9.25E-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): 0.02325 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.185E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -14.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3428 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5231 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1698 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0684 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0443 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): 1.23E-008 Pa (9.25E-011 mm Hg) Log Koa (Koawin est ): 20.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 243 Octanol/air (Koa) model: 4.69E+007 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 = 116.0046 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 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 : 3.77E+005 Log Koc: 5.576 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 = 3.488 (BCF = 3076) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 3.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.617E+013 hours (1.507E+012 days) Half-Life from Model Lake : 3.946E+014 hours (1.644E+013 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 7.48e-007 0.364 1000 Water 2.08 4.32e+003 1000 Soil 72.4 8.64e+003 1000 Sediment 25.5 3.89e+004 0 Persistence Time: 1.09e+004 hr
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