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- Double-bond stereo
3-(3,5-Dimethyl-1H-pyrazol-4-yl)-N'-[(E)-2-thienylmethylene]propanehydrazide
Cc1c(c(n[nH]1)C)CCC(=O)N/N=C/c2cccs2
InChI=1S/C13H16N4OS/c1-9-12(10(2)16-15-9)5-6-13(18)17-14-8-11-4-3-7-19-11/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)/b14-8+
VODBTUMWVHMUGD-RIYZIHGNSA-N
CSID:4500168, http://www.chemspider.com/Chemical-Structure.4500168.html (accessed 16:06, Jun 14, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.94 (Adapted Stein & Brown method) Melting Pt (deg C): 211.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-010 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 292.5 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 891.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.289E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -11.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7800 Biowin2 (Non-Linear Model) : 0.6933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3639 (weeks-months) Biowin4 (Primary Survey Model) : 3.2434 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0185 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2565 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): 4.37E-006 Pa (3.28E-008 mm Hg) Log Koa (Koawin est ): 13.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.686 Octanol/air (Koa) model: 5.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.8258 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5251 Log Koc: 3.720 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 = 0.886 (BCF = 7.699) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 1.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.319E+009 hours (3.466E+008 days) Half-Life from Model Lake : 9.075E+010 hours (3.781E+009 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 4.24e-005 3.62 1000 Water 22 900 1000 Soil 77.9 1.8e+003 1000 Sediment 0.0912 8.1e+003 0 Persistence Time: 1.45e+003 hr
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