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1-{2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl}-4-phenylpiperazin-1-ium
[O-][N+](=O)c1ccc(cc1)C(=O)NNC(=O)C[NH+]3CCN(c2ccccc2)CC3
InChI=1S/C19H21N5O4/c25-18(20-21-19(26)15-6-8-17(9-7-15)24(27)28)14-22-10-12-23(13-11-22)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,20,25)(H,21,26)/p+1
NNMOSGNIKIUWOO-UHFFFAOYSA-O
CSID:6140359, http://www.chemspider.com/Chemical-Structure.6140359.html (accessed 15:20, Jun 3, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.69 (Adapted Stein & Brown method) Melting Pt (deg C): 275.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-014 (Modified Grain method) Subcooled liquid VP: 8.55E-012 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): 89.84 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0902e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.198E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -16.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0225 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6947 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6151 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9565 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6224 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): 1.14E-009 Pa (8.55E-012 mm Hg) Log Koa (Koawin est ): 17.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E+003 Octanol/air (Koa) model: 1.37E+005 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 = 272.9608 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.213 Min 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 : 5941 Log Koc: 3.774 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 = 0.423 (BCF = 2.645) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 1.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.099E+014 hours (3.791E+013 days) Half-Life from Model Lake : 9.926E+015 hours (4.136E+014 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.73e-006 0.941 1000 Water 38.3 4.32e+003 1000 Soil 61.6 8.64e+003 1000 Sediment 0.0981 3.89e+004 0 Persistence Time: 2.02e+003 hr
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