Try beta.chemspider
3-Chloro-N-[1-(3,4-dichlorobenzyl)-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
c1ccc2c(c1)c(c(s2)C(=O)Nc3cnn(c3)Cc4ccc(c(c4)Cl)Cl)Cl
InChI=1S/C19H12Cl3N3OS/c20-14-6-5-11(7-15(14)21)9-25-10-12(8-23-25)24-19(26)18-17(22)13-3-1-2-4-16(13)27-18/h1-8,10H,9H2,(H,24,26)
LMCWWINRAMLTHT-UHFFFAOYSA-N
CSID:4287516, http://www.chemspider.com/Chemical-Structure.4287516.html (accessed 20:11, Jun 5, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.08 (Adapted Stein & Brown method) Melting Pt (deg C): 260.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-013 (Modified Grain method) Subcooled liquid VP: 6.13E-011 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): 0.01497 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.006391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.219E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -11.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2025 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5600 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4238 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8048 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): 8.17E-009 Pa (6.13E-011 mm Hg) Log Koa (Koawin est ): 17.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 367 Octanol/air (Koa) model: 1.72E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.3617 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.963E+004 Log Koc: 4.598 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 = 3.882 (BCF = 7616) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 3.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.934E+010 hours (1.639E+009 days) Half-Life from Model Lake : 4.292E+011 hours (1.788E+010 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.000753 1.23 1000 Water 1.31 4.32e+003 1000 Soil 60 8.64e+003 1000 Sediment 38.7 3.89e+004 0 Persistence Time: 1.22e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight