Try beta.chemspider
- Double-bond stereo
4-{(E)-[4-(Dipropylamino)benzylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CCCN(CCC)c1ccc(cc1)/C=N/c2c(n(n(c2=O)c3ccccc3)C)C
InChI=1S/C24H30N4O/c1-5-16-27(17-6-2)21-14-12-20(13-15-21)18-25-23-19(3)26(4)28(24(23)29)22-10-8-7-9-11-22/h7-15,18H,5-6,16-17H2,1-4H3/b25-18+
RUUDEXGJMFBSSD-XIEYBQDHSA-N
CSID:2918499, http://www.chemspider.com/Chemical-Structure.2918499.html (accessed 06:22, Jun 5, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.06 (Adapted Stein & Brown method) Melting Pt (deg C): 226.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-011 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 0.2485 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6817 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 : 7.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.720E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -9.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4845 Biowin2 (Non-Linear Model) : 0.0492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1034 (months ) Biowin4 (Primary Survey Model) : 3.0012 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2710 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0607 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): 6.31E-007 Pa (4.73E-009 mm Hg) Log Koa (Koawin est ): 14.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.76 Octanol/air (Koa) model: 59.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.9775 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.036E+006 Log Koc: 6.015 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 = 3.041 (BCF = 1099) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 7.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.587E+008 hours (6.613E+006 days) Half-Life from Model Lake : 1.731E+009 hours (7.214E+007 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.00613 1.07 1000 Water 7.48 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 16.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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