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- Double-bond stereo
2-Chloro-N'-[(E)-(5-methyl-2-thienyl)methylene]benzohydrazide
Cc1ccc(s1)/C=N/NC(=O)c2ccccc2Cl
InChI=1S/C13H11ClN2OS/c1-9-6-7-10(18-9)8-15-16-13(17)11-4-2-3-5-12(11)14/h2-8H,1H3,(H,16,17)/b15-8+
NIACNAIIJUJECF-OVCLIPMQSA-N
CSID:5264381, http://www.chemspider.com/Chemical-Structure.5264381.html (accessed 07:42, Jun 17, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.90 (Adapted Stein & Brown method) Melting Pt (deg C): 185.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-008 (Modified Grain method) Subcooled liquid VP: 7.37E-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): 39.84 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -8.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4871 Biowin2 (Non-Linear Model) : 0.0841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3017 (weeks-months) Biowin4 (Primary Survey Model) : 3.2117 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0300 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4775 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): 9.83E-005 Pa (7.37E-007 mm Hg) Log Koa (Koawin est ): 11.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0305 Octanol/air (Koa) model: 0.0325 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.524 Mackay model : 0.709 Octanol/air (Koa) model: 0.722 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7651 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.311 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.073E+004 Log Koc: 4.031 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 = 1.655 (BCF = 45.15) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 2.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.611E+006 hours (1.921E+005 days) Half-Life from Model Lake : 5.03E+007 hours (2.096E+006 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.00398 6.62 1000 Water 12.7 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.331 8.1e+003 0 Persistence Time: 1.77e+003 hr
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