- Double-bond stereo
N'-[(1Z,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]-2,5-dimethyl-3-furohydrazide
Cc1cc(c(o1)C)C(=O)N/N=C\C(=C\c2ccccc2)\Br
InChI=1S/C16H15BrN2O2/c1-11-8-15(12(2)21-11)16(20)19-18-10-14(17)9-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,20)/b14-9-,18-10-
SQJMGMJPOZKFGT-CAAMVKPLSA-N
CSID:4543743, http://www.chemspider.com/Chemical-Structure.4543743.html (accessed 01:37, Apr 20, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.17 (Adapted Stein & Brown method) Melting Pt (deg C): 199.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-009 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 1.112 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.751E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -8.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7735 Biowin2 (Non-Linear Model) : 0.0319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3331 (weeks-months) Biowin4 (Primary Survey Model) : 3.2500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1363 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1421 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): 1.95E-005 Pa (1.46E-007 mm Hg) Log Koa (Koawin est ): 12.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.154 Octanol/air (Koa) model: 1.83 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.848 Mackay model : 0.925 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.7696 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.479 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.911000 E-17 cm3/molecule-sec Half-Life = 0.600 Days (at 7E11 mol/cm3) Half-Life = 14.392 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.912E+004 Log Koc: 4.772 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 = 2.693 (BCF = 492.7) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 8.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+007 hours (5.392E+005 days) Half-Life from Model Lake : 1.412E+008 hours (5.882E+006 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00497 2.45 1000 Water 10.5 900 1000 Soil 83.1 1.8e+003 1000 Sediment 6.41 8.1e+003 0 Persistence Time: 1.9e+003 hr
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