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- Double-bond stereo
N-(2-{(2E)-2-[4-(Dipropylamino)benzylidene]hydrazino}-2-oxoethyl)-3-fluorobenzamide
Fc1cccc(c1)C(=O)NCC(=O)N\N=C\c2ccc(N(CCC)CCC)cc2
InChI=1S/C22H27FN4O2/c1-3-12-27(13-4-2)20-10-8-17(9-11-20)15-25-26-21(28)16-24-22(29)18-6-5-7-19(23)14-18/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,24,29)(H,26,28)/b25-15+
BCLNZHCLUBYLFL-MFKUBSTISA-N
CSID:7872997, http://www.chemspider.com/Chemical-Structure.7872997.html (accessed 22:43, Apr 26, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.55 (Adapted Stein & Brown method) Melting Pt (deg C): 261.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-013 (Modified Grain method) Subcooled liquid VP: 5.61E-011 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): 2.663 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.855E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -10.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2473 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6026 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2037 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1103 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5662 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): 7.48E-009 Pa (5.61E-011 mm Hg) Log Koa (Koawin est ): 14.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 401 Octanol/air (Koa) model: 80.4 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 = 217.2017 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.35E+004 Log Koc: 4.922 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 = 2.068 (BCF = 117) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.016E+009 hours (1.673E+008 days) Half-Life from Model Lake : 4.381E+010 hours (1.826E+009 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.00666 1.18 1000 Water 5.98 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 0.836 3.89e+004 0 Persistence Time: 5.43e+003 hr
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