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4,4'-{[4-(Dimethylamino)phenyl]methylene}bis(3-methyl-1H-pyrazol-5-ol)
Cc1c(c([nH]n1)O)C(c2ccc(cc2)N(C)C)c3c(n[nH]c3O)C
InChI=1S/C17H21N5O2/c1-9-13(16(23)20-18-9)15(14-10(2)19-21-17(14)24)11-5-7-12(8-6-11)22(3)4/h5-8,15H,1-4H3,(H2,18,20,23)(H2,19,21,24)
RKQIKDOKURUVBD-UHFFFAOYSA-N
CSID:2187228, http://www.chemspider.com/Chemical-Structure.2187228.html (accessed 15:36, May 11, 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) = 0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.42 (Adapted Stein & Brown method) Melting Pt (deg C): 259.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-013 (Modified Grain method) Subcooled liquid VP: 6.77E-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): 3894 log Kow used: 0.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.40 (KowWin est) Log Kaw used: -17.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4411 Biowin2 (Non-Linear Model) : 0.0361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1460 (months ) Biowin4 (Primary Survey Model) : 3.0189 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6949 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0201 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): 9.03E-009 Pa (6.77E-011 mm Hg) Log Koa (Koawin est ): 17.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 332 Octanol/air (Koa) model: 6.41E+004 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 = 387.9416 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.851 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs 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 : 6124 Log Koc: 3.787 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 = 0.500 (BCF = 3.162) log Kow used: 0.40 (estimated) Volatilization from Water: Henry LC: 2.35E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.508E+015 hours (1.878E+014 days) Half-Life from Model Lake : 4.918E+016 hours (2.049E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.23e-008 0.488 1000 Water 47.7 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
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