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- Double-bond stereo
(4Z)-N-[3-(Trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
c1cc(cc(c1)NC(=O)C2C3C2CC/C=C\CC3)C(F)(F)F
InChI=1S/C17H18F3NO/c18-17(19,20)11-6-5-7-12(10-11)21-16(22)15-13-8-3-1-2-4-9-14(13)15/h1-2,5-7,10,13-15H,3-4,8-9H2,(H,21,22)/b2-1-
HBJYPLARGWZWHA-UPHRSURJSA-N
CSID:4452655, http://www.chemspider.com/Chemical-Structure.4452655.html (accessed 23:18, May 21, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.48 (Adapted Stein & Brown method) Melting Pt (deg C): 156.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-007 (Modified Grain method) Subcooled liquid VP: 5.47E-006 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): 0.3031 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.290E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -5.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2900 Biowin2 (Non-Linear Model) : 0.0126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9484 (months ) Biowin4 (Primary Survey Model) : 3.3325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1321 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6223 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): 0.000729 Pa (5.47E-006 mm Hg) Log Koa (Koawin est ): 10.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00411 Octanol/air (Koa) model: 0.0145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.129 Mackay model : 0.248 Octanol/air (Koa) model: 0.537 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.9046 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.008 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.979E+004 Log Koc: 4.600 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 = 3.405 (BCF = 2541) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 8.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.164E+004 hours (484.9 days) Half-Life from Model Lake : 1.271E+005 hours (5296 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.0174 1.02 1000 Water 6.49 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 2.67e+003 hr
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