Try beta.chemspider
- Double-bond stereo
(2E)-3-[1-(2,4-Dichlorobenzyl)-6-(trifluoromethyl)-1H-indazol-3-yl]acrylic acid
C1=CC2=C(C=C1C(F)(F)F)N(N=C2/C=C/C(=O)O)CC3=C(C=C(C=C3)Cl)Cl
InChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+
KYYQMVUKYQCSQY-AATRIKPKSA-N
CSID:9387234, http://www.chemspider.com/Chemical-Structure.9387234.html (accessed 22:14, Apr 25, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.30 (Adapted Stein & Brown method) Melting Pt (deg C): 212.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-010 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 0.06559 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0066493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.432E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -9.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2627 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7201 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0292 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2715 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5087 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): 3.81E-006 Pa (2.86E-008 mm Hg) Log Koa (Koawin est ): 15.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.787 Octanol/air (Koa) model: 558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.2724 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 30.9324 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.149 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.283E+004 Log Koc: 4.632 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 = 0.750 (BCF = 5.623) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 7.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.678E+008 hours (6.991E+006 days) Half-Life from Model Lake : 1.83E+009 hours (7.627E+007 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.000343 6.74 1000 Water 1.44 4.32e+003 1000 Soil 63.7 8.64e+003 1000 Sediment 34.9 3.89e+004 0 Persistence Time: 1.23e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight