- Double-bond stereo
2-(4-Bromo-2-isopropyl-5-methylphenoxy)-N'-[(E)-(5-nitro-2-thienyl)methylene]acetohydrazide
O=[N+]([O-])c2sc(/C=N/NC(=O)COc1cc(c(Br)cc1C(C)C)C)cc2
InChI=1S/C17H18BrN3O4S/c1-10(2)13-7-14(18)11(3)6-15(13)25-9-16(22)20-19-8-12-4-5-17(26-12)21(23)24/h4-8,10H,9H2,1-3H3,(H,20,22)/b19-8+
MDDTZWLOPAGBFX-UFWORHAWSA-N
CSID:7872156, http://www.chemspider.com/Chemical-Structure.7872156.html (accessed 09:59, Mar 28, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.06 (Adapted Stein & Brown method) Melting Pt (deg C): 241.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-012 (Modified Grain method) Subcooled liquid VP: 7.12E-010 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): 0.02844 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.580E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -11.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3638 Biowin2 (Non-Linear Model) : 0.0175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7127 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8906 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3183 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1349 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): 9.49E-008 Pa (7.12E-010 mm Hg) Log Koa (Koawin est ): 16.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.6 Octanol/air (Koa) model: 6.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3118 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.535 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.158E+005 Log Koc: 5.064 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 = 3.259 (BCF = 1814) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 1.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.033E+009 hours (3.764E+008 days) Half-Life from Model Lake : 9.855E+010 hours (4.106E+009 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.000374 7.07 1000 Water 2.66 4.32e+003 1000 Soil 79.8 8.64e+003 1000 Sediment 17.6 3.89e+004 0 Persistence Time: 9.81e+003 hr
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