Try beta.chemspider
- Charge
- Double-bond stereo
4-[(Z)-{[3-(4-Methyl-1-piperazinediiumyl)propanoyl]hydrazono}methyl]-2-nitrophenolate
C[NH+]1CC[NH+](CC1)CCC(=O)N/N=C\c2ccc(c(c2)[N+](=O)[O-])[O-]
InChI=1S/C15H21N5O4/c1-18-6-8-19(9-7-18)5-4-15(22)17-16-11-12-2-3-14(21)13(10-12)20(23)24/h2-3,10-11,21H,4-9H2,1H3,(H,17,22)/p+1/b16-11-
KSEUOWVUQUGPKN-WJDWOHSUSA-O
CSID:4633628, http://www.chemspider.com/Chemical-Structure.4633628.html (accessed 16:06, 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) = 0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.13 (Adapted Stein & Brown method) Melting Pt (deg C): 226.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-012 (Modified Grain method) Subcooled liquid VP: 5.26E-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): 318.6 log Kow used: 0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6852e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.000E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.08 (KowWin est) Log Kaw used: -16.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0119 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8352 (months ) Biowin4 (Primary Survey Model) : 2.7192 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3856 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2078 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): 7.01E-008 Pa (5.26E-010 mm Hg) Log Koa (Koawin est ): 16.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.8 Octanol/air (Koa) model: 1.21E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.3310 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 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 : 3.348E+004 Log Koc: 4.525 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 = 0.500 (BCF = 3.162) log Kow used: 0.08 (estimated) Volatilization from Water: Henry LC: 5.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.79E+015 hours (7.458E+013 days) Half-Life from Model Lake : 1.953E+016 hours (8.136E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.74e-008 1.15 1000 Water 48.6 1.44e+003 1000 Soil 51.3 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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