Try beta.chemspider
- Double-bond stereo
1,5-Dimethyl-4-{[(2E)-4-oxo-4-phenyl-2-buten-2-yl]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1c(c(=O)n(n1C)c2ccccc2)N/C(=C/C(=O)c3ccccc3)/C
InChI=1S/C21H21N3O2/c1-15(14-19(25)17-10-6-4-7-11-17)22-20-16(2)23(3)24(21(20)26)18-12-8-5-9-13-18/h4-14,22H,1-3H3/b15-14+
IEJYKDMJAPNNLG-CCEZHUSRSA-N
CSID:4653299, http://www.chemspider.com/Chemical-Structure.4653299.html (accessed 19:56, Jul 3, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.95 (Adapted Stein & Brown method) Melting Pt (deg C): 218.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 112.3 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6159e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.844E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -13.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9990 Biowin2 (Non-Linear Model) : 0.9114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4774 (weeks-months) Biowin4 (Primary Survey Model) : 3.3773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0808 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2087 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): 1.83E-006 Pa (1.37E-008 mm Hg) Log Koa (Koawin est ): 15.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64 Octanol/air (Koa) model: 479 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.8398 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.158 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8506 Log Koc: 3.930 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 = 0.045 (BCF = 1.108) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 1.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.578E+011 hours (3.158E+010 days) Half-Life from Model Lake : 8.267E+012 hours (3.445E+011 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 1.27e-006 1.94 1000 Water 22 900 1000 Soil 77.9 1.8e+003 1000 Sediment 0.0912 8.1e+003 0 Persistence Time: 1.45e+003 hr
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