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- Double-bond stereo
2-({(E)-[1-(4-Bromophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Brc1ccc(cc1)N2/N=C(\C(C2=O)=C/Nc3sc4c(c3C#N)CCCC4)C
InChI=1S/C20H17BrN4OS/c1-12-17(20(26)25(24-12)14-8-6-13(21)7-9-14)11-23-19-16(10-22)15-4-2-3-5-18(15)27-19/h6-9,11,23H,2-5H2,1H3/b17-11+
MWNIZSOBRFMPNK-GZTJUZNOSA-N
CSID:7819456, http://www.chemspider.com/Chemical-Structure.7819456.html (accessed 06:46, May 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.76 (Adapted Stein & Brown method) Melting Pt (deg C): 246.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-012 (Modified Grain method) Subcooled liquid VP: 4E-010 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): 0.02853 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.264E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -12.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5545 Biowin2 (Non-Linear Model) : 0.1629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7934 (months ) Biowin4 (Primary Survey Model) : 2.8139 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4802 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4584 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): 5.33E-008 Pa (4E-010 mm Hg) Log Koa (Koawin est ): 17.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.2 Octanol/air (Koa) model: 1.19E+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 = 27.0988 E-12 cm3/molecule-sec Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.736 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.166E+005 Log Koc: 5.067 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 = 3.358 (BCF = 2283) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 9.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.313E+011 hours (5.47E+009 days) Half-Life from Model Lake : 1.432E+012 hours (5.967E+010 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00012 8.93 1000 Water 5.03 1.44e+003 1000 Soil 67.7 2.88e+003 1000 Sediment 27.3 1.3e+004 0 Persistence Time: 3.88e+003 hr
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