- Double-bond stereo
(2E)-N-Allyl-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-2-buten-1-amine
Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OC/C=C/CN(C)CC=C
InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
YDWPQZUWZDRRSE-AATRIKPKSA-N
CSID:393466, http://www.chemspider.com/Chemical-Structure.393466.html (accessed 02:20, Mar 29, 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) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.26 (Adapted Stein & Brown method) Melting Pt (deg C): 217.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-010 (Modified Grain method) Subcooled liquid VP: 1.51E-008 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): 0.1173 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.679E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -9.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4577 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3614 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8557 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0859 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0821 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): 2.01E-006 Pa (1.51E-008 mm Hg) Log Koa (Koawin est ): 15.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49 Octanol/air (Koa) model: 295 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.0411 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 246.6411 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.520 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.543E+005 Log Koc: 5.816 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 = 3.941 (BCF = 8732) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 2.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.661E+007 hours (2.359E+006 days) Half-Life from Model Lake : 6.176E+008 hours (2.573E+007 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 0.00125 0.691 1000 Water 1.3 4.32e+003 1000 Soil 55.7 8.64e+003 1000 Sediment 43 3.89e+004 0 Persistence Time: 1.13e+004 hr
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