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5-(1-Hexyn-1-yl)-N'-(2-thienylcarbonyl)-2-furohydrazide
CCCCC#Cc1ccc(o1)C(=O)NNC(=O)c2cccs2
InChI=1S/C16H16N2O3S/c1-2-3-4-5-7-12-9-10-13(21-12)15(19)17-18-16(20)14-8-6-11-22-14/h6,8-11H,2-4H2,1H3,(H,17,19)(H,18,20)
AOTVOGGFIITYNF-UHFFFAOYSA-N
CSID:499253, http://www.chemspider.com/Chemical-Structure.499253.html (accessed 18:38, May 21, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.92 (Adapted Stein & Brown method) Melting Pt (deg C): 235.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-012 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 11.2 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 532.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.888E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -10.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7054 Biowin2 (Non-Linear Model) : 0.5890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7984 (weeks ) Biowin4 (Primary Survey Model) : 3.6604 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4123 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0396 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): 1.95E-007 Pa (1.46E-009 mm Hg) Log Koa (Koawin est ): 13.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.4 Octanol/air (Koa) model: 9.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.7229 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.868 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 8208 Log Koc: 3.914 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 = 1.954 (BCF = 89.99) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.951E+008 hours (2.48E+007 days) Half-Life from Model Lake : 6.492E+009 hours (2.705E+008 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.0263 3.72 1000 Water 16.8 360 1000 Soil 82.5 720 1000 Sediment 0.674 3.24e+003 0 Persistence Time: 747 hr
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