4-(Trifluoromethoxy)-N'-[2-(trifluoromethyl)benzyl]benzenecarboximidamide
C1=CC=C(C(=C1)CNC(=N)C2=CC=C(C=C2)OC(F)(F)F)C(F)(F)F
InChI=1S/C16H12F6N2O/c17-15(18,19)13-4-2-1-3-11(13)9-24-14(23)10-5-7-12(8-6-10)25-16(20,21)22/h1-8H,9H2,(H2,23,24)
YGOCAMFQDLFNQK-UHFFFAOYSA-N
CSID:8039463, http://www.chemspider.com/Chemical-Structure.8039463.html (accessed 05:01, Apr 19, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.13 (Adapted Stein & Brown method) Melting Pt (deg C): 120.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-005 (Modified Grain method) Subcooled liquid VP: 8.94E-005 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): 0.05654 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.431E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -6.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3339 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3145 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8534 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0561 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2433 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): 0.0119 Pa (8.94E-005 mm Hg) Log Koa (Koawin est ): 12.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000252 Octanol/air (Koa) model: 0.294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00901 Mackay model : 0.0197 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7055 E-12 cm3/molecule-sec Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.007E+006 Log Koc: 6.003 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 = 3.777 (BCF = 5983) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 1.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.443E+004 hours (3518 days) Half-Life from Model Lake : 9.212E+005 hours (3.838E+004 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0111 9.27 1000 Water 1.57 4.32e+003 1000 Soil 60.9 8.64e+003 1000 Sediment 37.5 3.89e+004 0 Persistence Time: 1.1e+004 hr
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