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2-[2-(2-Methyl-2-propanyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-phenylhydrazinecarboxamide
CC(C)(C)c1cc2nc(cc(n2n1)NNC(=O)Nc3ccccc3)C(F)(F)F
InChI=1S/C18H19F3N6O/c1-17(2,3)12-9-14-23-13(18(19,20)21)10-15(27(14)26-12)24-25-16(28)22-11-7-5-4-6-8-11/h4-10,24H,1-3H3,(H2,22,25,28)
FHCGTFXRUIWVDI-UHFFFAOYSA-N
CSID:2100317, http://www.chemspider.com/Chemical-Structure.2100317.html (accessed 13:33, May 4, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.84 (Adapted Stein & Brown method) Melting Pt (deg C): 214.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-010 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 3.539 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.078E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -15.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0155 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6290 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8587 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6497 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1867 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): 2.92E-006 Pa (2.19E-008 mm Hg) Log Koa (Koawin est ): 18.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03 Octanol/air (Koa) model: 1.04E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2698 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8435 Log Koc: 3.926 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 = 1.991 (BCF = 97.88) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.78E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.516E+013 hours (2.715E+012 days) Half-Life from Model Lake : 7.108E+014 hours (2.962E+013 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 1.87e-009 2.46 1000 Water 4.83 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.511 3.89e+004 0 Persistence Time: 7.56e+003 hr
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