Try beta.chemspider
- Double-bond stereo
1,5-Dimethyl-4-{(E)-[4-(4-morpholinyl)benzylidene]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1c(c(=O)n(n1C)c2ccccc2)/N=C/c3ccc(cc3)N4CCOCC4
InChI=1S/C22H24N4O2/c1-17-21(22(27)26(24(17)2)20-6-4-3-5-7-20)23-16-18-8-10-19(11-9-18)25-12-14-28-15-13-25/h3-11,16H,12-15H2,1-2H3/b23-16+
JPHYRCOAMMMCGU-XQNSMLJCSA-N
CSID:967411, http://www.chemspider.com/Chemical-Structure.967411.html (accessed 23:21, May 1, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.40 (Adapted Stein & Brown method) Melting Pt (deg C): 227.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-011 (Modified Grain method) Subcooled liquid VP: 4.12E-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): 30.89 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2490.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.394E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -12.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1438 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1258 (months ) Biowin4 (Primary Survey Model) : 3.0117 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3473 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7428 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): 5.49E-007 Pa (4.12E-009 mm Hg) Log Koa (Koawin est ): 14.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46 Octanol/air (Koa) model: 121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.7963 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.426 Min 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.395E+004 Log Koc: 4.531 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 = 1.231 (BCF = 17.01) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 1.61E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.056E+010 hours (2.94E+009 days) Half-Life from Model Lake : 7.697E+011 hours (3.207E+010 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 3.01e-005 0.881 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.37e+003 hr
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