- Double-bond stereo
3'-{(2Z)-2-[1-(3,4-Dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxy-3-biphenylcarboxylic acid
Cc1ccc(cc1C)N2C(=O)/C(=N\Nc3cccc(c3O)c4cccc(c4)C(=O)O)/C(=N2)C
InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-
XDXWLKQMMKQXPV-QYQHSDTDSA-N
CSID:19879943, http://www.chemspider.com/Chemical-Structure.19879943.html (accessed 10:35, Apr 20, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.80 (Adapted Stein & Brown method) Melting Pt (deg C): 301.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-017 (Modified Grain method) Subcooled liquid VP: 1.45E-014 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): 0.03543 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.923E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -18.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9389 Biowin2 (Non-Linear Model) : 0.7704 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2159 (months ) Biowin4 (Primary Survey Model) : 3.1197 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0025 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5950 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): 1.93E-012 Pa (1.45E-014 mm Hg) Log Koa (Koawin est ): 24.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+006 Octanol/air (Koa) model: 3.48E+011 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 = 92.7766 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.383 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.594E+005 Log Koc: 5.662 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 = 1.750 (BCF = 56.23) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 2.44E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.047E+016 hours (2.103E+015 days) Half-Life from Model Lake : 5.506E+017 hours (2.294E+016 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 8.6e-006 2.77 1000 Water 2.08 1.44e+003 1000 Soil 48.2 2.88e+003 1000 Sediment 49.7 1.3e+004 0 Persistence Time: 5.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight