Try beta.chemspider
- Double-bond stereo
4-[(E)-(1,3-Benzodioxol-5-ylmethylene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1c(c(=O)n(n1C)c2ccccc2)/N=C/c3ccc4c(c3)OCO4
InChI=1S/C19H17N3O3/c1-13-18(19(23)22(21(13)2)15-6-4-3-5-7-15)20-11-14-8-9-16-17(10-14)25-12-24-16/h3-11H,12H2,1-2H3/b20-11+
DHYACILHZHDUBX-RGVLZGJSSA-N
CSID:474435, http://www.chemspider.com/Chemical-Structure.474435.html (accessed 14:01, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.16 (Adapted Stein & Brown method) Melting Pt (deg C): 208.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-010 (Modified Grain method) Subcooled liquid VP: 4.59E-008 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): 489.7 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Schiff Bases Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.686E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -8.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0213 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4627 (weeks-months) Biowin4 (Primary Survey Model) : 3.3493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2531 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6030 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): 6.12E-006 Pa (4.59E-008 mm Hg) Log Koa (Koawin est ): 10.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.49 Octanol/air (Koa) model: 0.00536 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 0.3 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.3929 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.383 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.777500 E-17 cm3/molecule-sec Half-Life = 0.106 Days (at 7E11 mol/cm3) Half-Life = 2.552 Hrs Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 316.5 Log Koc: 2.500 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 = 0.373 (BCF = 2.361) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 2.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.899E+007 hours (1.625E+006 days) Half-Life from Model Lake : 4.253E+008 hours (1.772E+007 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0074 0.635 1000 Water 36.2 900 1000 Soil 63.7 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.03e+003 hr
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