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- Double-bond stereo
(4E)-4-[(2-Methyl-2H-chromen-3-yl)methylene]-5-{[(4-methylphenyl)sulfanyl]methyl}-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
Cc1ccc(cc1)SCC\2=NN(C(=O)/C2=C/C3=Cc4ccccc4OC3C)c5ccccc5
InChI=1S/C28H24N2O2S/c1-19-12-14-24(15-13-19)33-18-26-25(28(31)30(29-26)23-9-4-3-5-10-23)17-22-16-21-8-6-7-11-27(21)32-20(22)2/h3-17,20H,18H2,1-2H3/b25-17+
UPIGZFGNBUMPRL-KOEQRZSOSA-N
CSID:12276646, http://www.chemspider.com/Chemical-Structure.12276646.html (accessed 00:45, Jul 7, 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) = 8.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.51 (Adapted Stein & Brown method) Melting Pt (deg C): 269.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-014 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 0.0001668 log Kow used: 8.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6736e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.382E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.12 (KowWin est) Log Kaw used: -10.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8468 Biowin2 (Non-Linear Model) : 0.7697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0881 (months ) Biowin4 (Primary Survey Model) : 3.2083 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2161 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5413 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): 2.53E-009 Pa (1.9E-011 mm Hg) Log Koa (Koawin est ): 19.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+003 Octanol/air (Koa) model: 2.59E+006 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 = 160.1417 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min 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 : 8.756E+006 Log Koc: 6.942 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 = 3.275 (BCF = 1884) log Kow used: 8.12 (estimated) Volatilization from Water: Henry LC: 3.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.084E+009 hours (1.702E+008 days) Half-Life from Model Lake : 4.455E+010 hours (1.856E+009 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00325 0.342 1000 Water 1.39 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.75e+003 hr
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