ChemSpider 2D Image | 2-[(E)-{[{[3-(Morpholin-4-ium-4-yl)propyl]amino}(oxo)acetyl]hydrazono}methyl]phenolate | C16H22N4O4

2-[(E)-{[{[3-(Morpholin-4-ium-4-yl)propyl]amino}(oxo)acetyl]hydrazono}methyl]phenolate

  • Molecular FormulaC16H22N4O4
  • Average mass334.370 Da
  • Monoisotopic mass334.164093 Da
  • ChemSpider ID7958327
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(E)-{[{[3-(Morpholin-4-ium-4-yl)propyl]amino}(oxo)acetyl]hydrazono}methyl]phenolat [German] [ACD/IUPAC Name]
2-[(E)-{[{[3-(Morpholin-4-ium-4-yl)propyl]amino}(oxo)acetyl]hydrazono}methyl]phenolate [ACD/IUPAC Name]
2-{(E)-[(2-{[3-(Morpholin-4-ium-4-yl)propyl]amino}-2-oxoacétyl)hydrazono]méthyl}phénolate [French] [ACD/IUPAC Name]
Morpholinium, 4-[3-[[2-[(2E)-2-[(2-hydroxyphenyl)methylene]hydrazinyl]-1,2-dioxoethyl]amino]propyl]-, inner salt [ACD/Index Name]
1-{N`-[(1E)-(2-HYDROXYPHENYL)METHYLIDENE]HYDRAZINECARBONYL}-N-[3-(MORPHOLIN-4-YL)PROPYL]FORMAMIDE
2-[(E)-[[2-(3-morpholin-4-ium-4-ylpropylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenolate
2-[(E)-{2-[{[3-(morpholin-4-ium-4-yl)propyl]amino}(oxo)acetyl]hydrazinylidene}methyl]phenolate
2-keto-2-[N'-[(E)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]-N-(3-morpholinopropyl)acetamide
573930-62-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.35
Polar Surface Area: 107 Å2
Polarizability:
Surface Tension:
Molar Volume:

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




                    

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