ChemSpider 2D Image | MFCD02668630 | C17H20N4O6

MFCD02668630

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID4793137

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-acetic acid, 2,3-dihydro-5-methyl-3-oxo-, 2-[(1E)-[4-(acetyloxy)-3,5-dimethoxyphenyl]methylene]hydrazide [ACD/Index Name]
2,6-dimethoxy-4-((E)-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]hydrazono}methyl)phenyl acetate
2,6-Dimethoxy-4-[(E)-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]hydrazono}methyl]phenyl acetate [ACD/IUPAC Name]
2,6-Dimethoxy-4-[(E)-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]hydrazono}methyl]phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2,6-diméthoxy-4-[(E)-{[2-(5-méthyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acétyl]hydrazono}méthyl]phényle [French] [ACD/IUPAC Name]
MFCD02668630
[2,6-dimethoxy-4-[(E)-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate
4-[(E)-{2-[(3-hydroxy-5-methyl-1H-pyrazol-4-yl)acetyl]hydrazinylidene}methyl]-2,6-dimethoxyphenyl acetate
Acetic acid 4-{[2-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-acetyl]-hydrazonomethyl}-2,6-dimethoxy-phenyl ester

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.597
    Molar Refractivity: 94.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.38
    ACD/KOC (pH 5.5): 115.95
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 4.98
    ACD/KOC (pH 7.4): 107.38
    Polar Surface Area: 127 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 275.8±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-014  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  544.4
       log Kow used: -0.49 (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:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.576E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -17.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0114
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9139
 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):  3.15E-009 Pa (2.36E-011 mm Hg)
  Log Koa (Koawin est  ): 16.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  953 
       Octanol/air (Koa) model:  9.62E+003 
   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 = 301.5779 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.536 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1301
      Log Koc:  3.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.623E+015  hours   (2.343E+014 days)
    Half-Life from Model Lake : 6.134E+016  hours   (2.556E+015 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       1.99e-007       0.693        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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