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- Double-bond stereo
2-Amino-N'-[(Z)-(2,3-dimethoxyphenyl)methylene]-4-methyl-1,3-thiazole-5-carbohydrazide
Cc1c(sc(n1)N)C(=O)N/N=C\c2cccc(c2OC)OC
InChI=1S/C14H16N4O3S/c1-8-12(22-14(15)17-8)13(19)18-16-7-9-5-4-6-10(20-2)11(9)21-3/h4-7H,1-3H3,(H2,15,17)(H,18,19)/b16-7-
ZSLHYHXQTPUMHR-APSNUPSMSA-N
CSID:4541284, http://www.chemspider.com/Chemical-Structure.4541284.html (accessed 02:16, Apr 24, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.52 (Adapted Stein & Brown method) Melting Pt (deg C): 221.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-011 (Modified Grain method) Subcooled liquid VP: 8.77E-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): 267.1 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1902.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.091E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -16.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6798 Biowin2 (Non-Linear Model) : 0.8356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1652 (months ) Biowin4 (Primary Survey Model) : 3.3629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0490 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1302 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): 1.17E-006 Pa (8.77E-009 mm Hg) Log Koa (Koawin est ): 18.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57 Octanol/air (Koa) model: 8.36E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7658 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 946.8 Log Koc: 2.976 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 = 0.691 (BCF = 4.909) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 4.64E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.259E+015 hours (9.41E+013 days) Half-Life from Model Lake : 2.464E+016 hours (1.027E+015 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 5.47e-010 4.69 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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