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- Double-bond stereo
2-(4-Bromo-2-methylphenoxy)-N'-[(E)-(5-nitro-2-furyl)methylene]acetohydrazide
O=[N+]([O-])c2oc(/C=N/NC(=O)COc1ccc(Br)cc1C)cc2
InChI=1S/C14H12BrN3O5/c1-9-6-10(15)2-4-12(9)22-8-13(19)17-16-7-11-3-5-14(23-11)18(20)21/h2-7H,8H2,1H3,(H,17,19)/b16-7+
VGJPYCVQDFWFOI-FRKPEAEDSA-N
CSID:7941199, http://www.chemspider.com/Chemical-Structure.7941199.html (accessed 05:33, Jun 1, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.37 (Adapted Stein & Brown method) Melting Pt (deg C): 216.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method) Subcooled liquid VP: 1.68E-008 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): 2.778 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.770E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -11.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3368 Biowin2 (Non-Linear Model) : 0.0223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9161 (months ) Biowin4 (Primary Survey Model) : 3.0431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1282 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0102 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): 2.24E-006 Pa (1.68E-008 mm Hg) Log Koa (Koawin est ): 14.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34 Octanol/air (Koa) model: 79.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.4132 E-12 cm3/molecule-sec Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.296E+004 Log Koc: 4.361 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 = 1.791 (BCF = 61.74) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 1.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.942E+009 hours (3.726E+008 days) Half-Life from Model Lake : 9.755E+010 hours (4.065E+009 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 4.81e-005 8.17 1000 Water 9.83 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.43 1.3e+004 0 Persistence Time: 2.76e+003 hr
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