Try beta.chemspider
- Double-bond stereo
N'-[(1Z,2Z)-2-Chloro-3-phenyl-2-propen-1-ylidene]-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanehydrazide
CC1=NNC(=O)C1CCC(=O)N/N=C\C(=C\c2ccccc2)\Cl
InChI=1S/C16H17ClN4O2/c1-11-14(16(23)21-19-11)7-8-15(22)20-18-10-13(17)9-12-5-3-2-4-6-12/h2-6,9-10,14H,7-8H2,1H3,(H,20,22)(H,21,23)/b13-9-,18-10-
BDBGABQEMOMFFP-MVZMPPLNSA-N
CSID:4708313, http://www.chemspider.com/Chemical-Structure.4708313.html (accessed 02:04, Jul 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.28 (Adapted Stein & Brown method) Melting Pt (deg C): 256.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-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): 65.38 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 329.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.063E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -10.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6058 Biowin2 (Non-Linear Model) : 0.1455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3126 (weeks-months) Biowin4 (Primary Survey Model) : 3.2719 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1685 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3349 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 ): 12.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 216 Octanol/air (Koa) model: 1.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.6660 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.951950 E-17 cm3/molecule-sec Half-Life = 0.587 Days (at 7E11 mol/cm3) Half-Life = 14.091 Hrs 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 : 7.604E+004 Log Koc: 4.881 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 = 1.175 (BCF = 14.98) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 8.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.272E+009 hours (5.298E+007 days) Half-Life from Model Lake : 1.387E+010 hours (5.78E+008 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.0611 3.78 1000 Water 19 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.31e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight