Try beta.chemspider
- Double-bond stereo
3-Chloro-2-[(2E)-2-(2,4-dimethoxybenzylidene)hydrazino]-5-(trifluoromethyl)pyridine
FC(F)(F)c2cnc(N/N=C/c1ccc(OC)cc1OC)c(Cl)c2
InChI=1S/C15H13ClF3N3O2/c1-23-11-4-3-9(13(6-11)24-2)7-21-22-14-12(16)5-10(8-20-14)15(17,18)19/h3-8H,1-2H3,(H,20,22)/b21-7+
GNEDMJFUVAATTQ-QPSGOUHRSA-N
CSID:7843664, http://www.chemspider.com/Chemical-Structure.7843664.html (accessed 09:45, Apr 26, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.59 (Adapted Stein & Brown method) Melting Pt (deg C): 151.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-007 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 3.191 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.099E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -9.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0173 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3542 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0245 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0894 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8277 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): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 13.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 2.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5992 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.917E+004 Log Koc: 4.593 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 = 2.212 (BCF = 162.8) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.177E+007 hours (3.824E+006 days) Half-Life from Model Lake : 1.001E+009 hours (4.172E+007 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 2.27e-005 1.26 1000 Water 4.31 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.02 3.89e+004 0 Persistence Time: 7.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight