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5-Methyl-N'-{[4-(2-methyl-2-propanyl)phenoxy]acetyl}-1H-pyrazole-3-carbohydrazide
Cc1cc(n[nH]1)C(=O)NNC(=O)COc2ccc(cc2)C(C)(C)C
InChI=1S/C17H22N4O3/c1-11-9-14(19-18-11)16(23)21-20-15(22)10-24-13-7-5-12(6-8-13)17(2,3)4/h5-9H,10H2,1-4H3,(H,18,19)(H,20,22)(H,21,23)
NCHCYCXAJCUBAS-UHFFFAOYSA-N
CSID:2568998, http://www.chemspider.com/Chemical-Structure.2568998.html (accessed 18:42, May 16, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.33 (Adapted Stein & Brown method) Melting Pt (deg C): 256.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-013 (Modified Grain method) Subcooled liquid VP: 1.04E-010 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): 52.04 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.565E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -12.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5929 Biowin2 (Non-Linear Model) : 0.3588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1240 (months ) Biowin4 (Primary Survey Model) : 3.2262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2477 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3818 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): 1.39E-008 Pa (1.04E-010 mm Hg) Log Koa (Koawin est ): 15.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 216 Octanol/air (Koa) model: 785 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.3220 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.578 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 971.7 Log Koc: 2.988 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 = 1.278 (BCF = 18.95) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 2.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.747E+011 hours (1.561E+010 days) Half-Life from Model Lake : 4.088E+012 hours (1.703E+011 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 0.000239 3.16 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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