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- Double-bond stereo
N'-[(1E,2Z)-2-Chloro-3-phenyl-2-propen-1-ylidene]-2-thiophenecarbohydrazide
c1ccc(cc1)/C=C(/C=N/NC(=O)c2cccs2)\Cl
InChI=1S/C14H11ClN2OS/c15-12(9-11-5-2-1-3-6-11)10-16-17-14(18)13-7-4-8-19-13/h1-10H,(H,17,18)/b12-9-,16-10+
ZYAXDDUXUKIJMB-VOANPMSRSA-N
CSID:5259186, http://www.chemspider.com/Chemical-Structure.5259186.html (accessed 23:36, Jun 13, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.62 (Adapted Stein & Brown method) Melting Pt (deg C): 186.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-009 (Modified Grain method) Subcooled liquid VP: 4E-007 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): 7.007 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.428E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -8.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6258 Biowin2 (Non-Linear Model) : 0.2361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4054 (weeks-months) Biowin4 (Primary Survey Model) : 3.3325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1305 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0368 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): 5.33E-005 Pa (4E-007 mm Hg) Log Koa (Koawin est ): 12.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0562 Octanol/air (Koa) model: 0.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.67 Mackay model : 0.818 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.2096 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.545 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): 0.744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.208E+004 Log Koc: 4.344 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 = 2.273 (BCF = 187.5) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.341E+006 hours (3.059E+005 days) Half-Life from Model Lake : 8.008E+007 hours (3.337E+006 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.00366 4.72 1000 Water 11.2 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.91 8.1e+003 0 Persistence Time: 1.85e+003 hr
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