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- Double-bond stereo
(4Z)-4-[3-Bromo-4-(dimethylamino)benzylidene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CC\1=NN(C(=O)/C1=C\c2ccc(c(c2)Br)N(C)C)c3ccccc3
InChI=1S/C19H18BrN3O/c1-13-16(11-14-9-10-18(22(2)3)17(20)12-14)19(24)23(21-13)15-7-5-4-6-8-15/h4-12H,1-3H3/b16-11-
DAVCCPIDTRBITI-WJDWOHSUSA-N
CSID:4599204, http://www.chemspider.com/Chemical-Structure.4599204.html (accessed 15:45, Jun 16, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.97 (Adapted Stein & Brown method) Melting Pt (deg C): 209.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 0.05509 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.910E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -9.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3771 Biowin2 (Non-Linear Model) : 0.0105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9812 (months ) Biowin4 (Primary Survey Model) : 2.8567 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2760 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0963 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): 5.2E-006 Pa (3.9E-008 mm Hg) Log Koa (Koawin est ): 14.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.577 Octanol/air (Koa) model: 177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1836 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.677E+004 Log Koc: 4.885 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 = 3.666 (BCF = 4632) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 1.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.218E+007 hours (3.008E+006 days) Half-Life from Model Lake : 7.875E+008 hours (3.281E+007 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.00142 1.56 1000 Water 3.46 1.44e+003 1000 Soil 56.1 2.88e+003 1000 Sediment 40.5 1.3e+004 0 Persistence Time: 4.5e+003 hr
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