Try beta.chemspider
- Double-bond stereo
4-[(E)-{[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl]methylene}amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Cc1cc(c(n1CC(F)(F)F)C)/C=N/c2c(n(n(c2=O)c3ccccc3)C)C
InChI=1S/C20H21F3N4O/c1-13-10-16(14(2)26(13)12-20(21,22)23)11-24-18-15(3)25(4)27(19(18)28)17-8-6-5-7-9-17/h5-11H,12H2,1-4H3/b24-11+
PNTIDBLAZDEJNC-BHGWPJFGSA-N
CSID:1731019, http://www.chemspider.com/Chemical-Structure.1731019.html (accessed 23:44, Jun 15, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.08 (Adapted Stein & Brown method) Melting Pt (deg C): 202.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method) Subcooled liquid VP: 9.79E-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): 1.001 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.656 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 : 6.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.723E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -8.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2787 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6958 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8779 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2245 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3619 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): 1.31E-005 Pa (9.79E-008 mm Hg) Log Koa (Koawin est ): 12.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.23 Octanol/air (Koa) model: 1.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.5391 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.639E+005 Log Koc: 5.751 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 = 2.496 (BCF = 313.6) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 6.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.714E+007 hours (7.141E+005 days) Half-Life from Model Lake : 1.87E+008 hours (7.79E+006 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.00129 1.13 1000 Water 4.18 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.65 3.89e+004 0 Persistence Time: 7.56e+003 hr
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