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N'-(4-Bromo-3-nitrobenzoyl)-2,5-dimethyl-3-furohydrazide
O=C(c1c(oc(c1)C)C)NNC(=O)c2ccc(Br)c([N+]([O-])=O)c2
InChI=1S/C14H12BrN3O5/c1-7-5-10(8(2)23-7)14(20)17-16-13(19)9-3-4-11(15)12(6-9)18(21)22/h3-6H,1-2H3,(H,16,19)(H,17,20)
VOEOUVGCEVDTOM-UHFFFAOYSA-N
CSID:7750226, http://www.chemspider.com/Chemical-Structure.7750226.html (accessed 21:36, Jun 5, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.76 (Adapted Stein & Brown method) Melting Pt (deg C): 247.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-012 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 2.049 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 788.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.920E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -12.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2596 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8993 (months ) Biowin4 (Primary Survey Model) : 2.8974 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7028 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5032 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): 4.2E-008 Pa (3.15E-010 mm Hg) Log Koa (Koawin est ): 15.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.4 Octanol/air (Koa) model: 818 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.0423 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.943 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2134 Log Koc: 3.329 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 = 1.910 (BCF = 81.25) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.359E+010 hours (2.649E+009 days) Half-Life from Model Lake : 6.937E+011 hours (2.89E+010 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.000411 3.89 1000 Water 9.44 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.616 1.3e+004 0 Persistence Time: 2.8e+003 hr
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