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4-(2-Methoxy-5-{(Z)-[(4-nitrophenyl)hydrazono]methyl}benzyl)morpholin-4-ium
[O-][N+](=O)c1ccc(cc1)N\N=C/c2cc(c(OC)cc2)C[NH+]3CCOCC3
InChI=1S/C19H22N4O4/c1-26-19-7-2-15(12-16(19)14-22-8-10-27-11-9-22)13-20-21-17-3-5-18(6-4-17)23(24)25/h2-7,12-13,21H,8-11,14H2,1H3/p+1/b20-13-
QPZPLMSLPKXGCO-MOSHPQCFSA-O
CSID:5699780, http://www.chemspider.com/Chemical-Structure.5699780.html (accessed 15:03, Jun 14, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.92 (Adapted Stein & Brown method) Melting Pt (deg C): 210.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-010 (Modified Grain method) Subcooled liquid VP: 3.69E-008 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): 14.88 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 377.75 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 : 3.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.304E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -13.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1545 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8894 (months ) Biowin4 (Primary Survey Model) : 2.9843 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3942 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7340 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): 4.92E-006 Pa (3.69E-008 mm Hg) Log Koa (Koawin est ): 16.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.61 Octanol/air (Koa) model: 4.92E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.1330 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.679 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8471 Log Koc: 3.928 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 = 1.199 (BCF = 15.79) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 3.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.13E+012 hours (1.304E+011 days) Half-Life from Model Lake : 3.415E+013 hours (1.423E+012 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 7.19e-008 1.36 1000 Water 15 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 2.34e+003 hr
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