ChemSpider 2D Image | 2-Methoxy-4-{(E)-[(4-morpholinylacetyl)hydrazono]methyl}phenyl methyl carbonate | C16H21N3O6

2-Methoxy-4-{(E)-[(4-morpholinylacetyl)hydrazono]methyl}phenyl methyl carbonate

  • Molecular FormulaC16H21N3O6
  • Average mass351.354 Da
  • Monoisotopic mass351.143036 Da
  • ChemSpider ID4503017
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Methoxy-4-{(E)-[(4-morpholinylacetyl)hydrazono]methyl}phenyl methyl carbonate [ACD/IUPAC Name]
2-Methoxy-4-{(E)-[(4-morpholinylacetyl)hydrazono]methyl}phenyl-methylcarbonat [German] [ACD/IUPAC Name]
2-Methoxy-4-{(E)-[(morpholin-4-ylacetyl)hydrazono]methyl}phenyl methyl carbonate
4-Morpholineacetic acid, 2-[(1E)-[3-methoxy-4-[(methoxycarbonyl)oxy]phenyl]methylene]hydrazide [ACD/Index Name]
Carbonate de 2-méthoxy-4-[(E)-{[2-(4-morpholinyl)acétyl]hydrazono}méthyl]phényle et de méthyle [French] [ACD/IUPAC Name]
(E)-2-methoxy-4-((2-(2-morpholinoacetyl)hydrazono)methyl)phenyl methyl carbonate
[2-methoxy-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenyl] methyl carbonate
292869-11-5 [RN]
2-METHOXY-4-[(1E)-{[2-(MORPHOLIN-4-YL)ACETAMIDO]IMINO}METHYL]PHENYL METHYL CARBONATE
2-methoxy-4-[2-(4-morpholinylacetyl)carbonohydrazonoyl]phenyl methyl carbonate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.561
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 2.89
    ACD/KOC (pH 5.5): 70.99
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.40
    ACD/KOC (pH 7.4): 83.46
    Polar Surface Area: 99 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 272.1±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -0.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
        Subcooled liquid VP: 1.39E-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):  606.1
           log Kow used: -0.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.8245e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.12E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.230E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.36  (KowWin est)
      Log Kaw used:  -13.774  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.414
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1596
       Biowin2 (Non-Linear Model)     :   0.0046
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1011  (months      )
       Biowin4 (Primary Survey Model) :   3.1202  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0772
       Biowin6 (MITI Non-Linear Model):   0.0055
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1844
     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):  1.85E-006 Pa (1.39E-008 mm Hg)
      Log Koa (Koawin est  ): 13.414
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.62 
           Octanol/air (Koa) model:  6.37 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.983 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 193.2940 E-12 cm3/molecule-sec
          Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.664 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  596.2
          Log Koc:  2.775 
    
     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: -0.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.664E+012  hours   (1.11E+011 days)
        Half-Life from Model Lake : 2.906E+013  hours   (1.211E+012 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       4.43e-007       1.33         1000       
       Water     49.2            1.44e+003    1000       
       Soil      50.7            2.88e+003    1000       
       Sediment  0.096           1.3e+004     0          
         Persistence Time: 1.18e+003 hr
    
    
    
    
                        

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