Try beta.chemspider
- Double-bond stereo
2-[(E)-{[{[3-(Morpholin-4-ium-4-yl)propyl]amino}(oxo)acetyl]hydrazono}methyl]phenolate
[O-]c1ccccc1/C=N/NC(=O)C(=O)NCCC[NH+]2CCOCC2
InChI=1S/C16H22N4O4/c21-14-5-2-1-4-13(14)12-18-19-16(23)15(22)17-6-3-7-20-8-10-24-11-9-20/h1-2,4-5,12,21H,3,6-11H2,(H,17,22)(H,19,23)/b18-12+
VXULPMXECROZSS-LDADJPATSA-N
CSID:7958327, http://www.chemspider.com/Chemical-Structure.7958327.html (accessed 15:22, Apr 25, 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) = 0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.46 (Adapted Stein & Brown method) Melting Pt (deg C): 251.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-014 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 1171 log Kow used: 0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 4.71E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.183E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (KowWin est) Log Kaw used: -18.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3617 Biowin2 (Non-Linear Model) : 0.0221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1989 (months ) Biowin4 (Primary Survey Model) : 3.3127 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0751 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7339 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): 2.27E-009 Pa (1.7E-011 mm Hg) Log Koa (Koawin est ): 18.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+003 Octanol/air (Koa) model: 1.6E+006 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 = 210.8114 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 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 : 462 Log Koc: 2.665 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: 0.10 (estimated) Volatilization from Water: Henry LC: 4.71E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.273E+017 hours (9.471E+015 days) Half-Life from Model Lake : 2.48E+018 hours (1.033E+017 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 4.82e-009 1.22 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
Click to predict properties on the Chemicalize site
Advertisement
Spotlight