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(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)[(4-methylphenyl)sulfonyl]azanide
Cc1ccc(cc1)S(=O)(=O)[N-]c2c(n(n(c2=O)c3ccccc3)C)C
InChI=1S/C18H18N3O3S/c1-13-9-11-16(12-10-13)25(23,24)19-17-14(2)20(3)21(18(17)22)15-7-5-4-6-8-15/h4-12H,1-3H3/q-1
NNLATFBOGQIYSN-UHFFFAOYSA-N
CSID:2981164, http://www.chemspider.com/Chemical-Structure.2981164.html (accessed 15:11, Apr 26, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.26 (Adapted Stein & Brown method) Melting Pt (deg C): 229.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-011 (Modified Grain method) Subcooled liquid VP: 3.28E-009 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): 528.2 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.852E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -10.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7601 Biowin2 (Non-Linear Model) : 0.5767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3565 (weeks-months) Biowin4 (Primary Survey Model) : 3.2684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2350 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3355 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): 4.37E-007 Pa (3.28E-009 mm Hg) Log Koa (Koawin est ): 12.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86 Octanol/air (Koa) model: 0.247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9016 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.441 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.101E+004 Log Koc: 4.042 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 = 0.224 (BCF = 1.673) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 3.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.875E+009 hours (1.198E+008 days) Half-Life from Model Lake : 3.136E+010 hours (1.307E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00196 6.5 1000 Water 38.1 900 1000 Soil 61.8 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.09e+003 hr
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