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(4-Methylphenyl)[1-(4-methylphenyl)-3-(5-nitro-2-furyl)-1H-pyrazol-4-yl]methanone
O=[N+]([O-])c4oc(c2nn(c1ccc(cc1)C)cc2C(=O)c3ccc(cc3)C)cc4
InChI=1S/C22H17N3O4/c1-14-3-7-16(8-4-14)22(26)18-13-24(17-9-5-15(2)6-10-17)23-21(18)19-11-12-20(29-19)25(27)28/h3-13H,1-2H3
KFMWTEYCZIGNET-UHFFFAOYSA-N
CSID:9778199, http://www.chemspider.com/Chemical-Structure.9778199.html (accessed 13:00, Jul 7, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.21 (Adapted Stein & Brown method) Melting Pt (deg C): 235.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.18E-012 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 0.07665 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.440E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -13.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3742 Biowin2 (Non-Linear Model) : 0.0134 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0013 (months ) Biowin4 (Primary Survey Model) : 3.0212 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3369 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5631 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): 2.04E-007 Pa (1.53E-009 mm Hg) Log Koa (Koawin est ): 18.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.7 Octanol/air (Koa) model: 3.53E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4102 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.683 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.513E+005 Log Koc: 5.180 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 = 2.327 (BCF = 212.6) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.474E+011 hours (2.698E+010 days) Half-Life from Model Lake : 7.063E+012 hours (2.943E+011 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 6.27e-006 9.36 1000 Water 6.08 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 3.53e+003 hr
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