Try beta.chemspider
- Double-bond stereo
N,N-Dimethyl-4-[(1E,3E)-3-{[5-(trifluoromethyl)-2-pyridinyl]hydrazono}-1-propen-1-yl]aniline
FC(F)(F)c2cnc(N/N=C/C=C/c1ccc(N(C)C)cc1)cc2
InChI=1S/C17H17F3N4/c1-24(2)15-8-5-13(6-9-15)4-3-11-22-23-16-10-7-14(12-21-16)17(18,19)20/h3-12H,1-2H3,(H,21,23)/b4-3+,22-11+
TWBQTPQOMWFALE-DMRDCZSUSA-N
CSID:7968870, http://www.chemspider.com/Chemical-Structure.7968870.html (accessed 23:28, Jun 15, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.85 (Adapted Stein & Brown method) Melting Pt (deg C): 145.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-007 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 3.457 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.816 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.051E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -8.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2919 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4784 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7842 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3287 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7378 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): 0.00185 Pa (1.39E-005 mm Hg) Log Koa (Koawin est ): 12.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00162 Octanol/air (Koa) model: 0.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0552 Mackay model : 0.115 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.8696 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 268.4696 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.521 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.685 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.344E+005 Log Koc: 5.638 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 = 2.318 (BCF = 208.1) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 5.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.975E+007 hours (8.23E+005 days) Half-Life from Model Lake : 2.155E+008 hours (8.978E+006 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 9.72e-005 0.791 1000 Water 4.17 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.44 3.89e+004 0 Persistence Time: 7.97e+003 hr
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