ChemSpider 2D Image | 2-[(E)-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-2-ium-1-yl)acetyl]hydrazono}methyl]-6-methoxyphenolate | C15H17N5O5

2-[(E)-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-2-ium-1-yl)acetyl]hydrazono}methyl]-6-methoxyphenolate

  • Molecular FormulaC15H17N5O5
  • Average mass347.326 Da
  • Monoisotopic mass347.122955 Da
  • ChemSpider ID21343414

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-1-acetic acid, 3,5-dimethyl-4-nitro-, 2-[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
1H-pyrazolium, 1-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylene]hydrazinyl]-2-oxoethyl]-3,5-dimethyl-4-nitro-, inner salt
2-[(E)-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-2-ium-1-yl)acetyl]hydrazono}methyl]-6-methoxyphenolat [German] [ACD/IUPAC Name]
2-[(E)-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-2-ium-1-yl)acetyl]hydrazono}methyl]-6-methoxyphenolate [ACD/IUPAC Name]
2-[(E)-{[2-(3,5-Diméthyl-4-nitro-1H-pyrazol-2-ium-1-yl)acétyl]hydrazono}méthyl]-6-méthoxyphénolate [French] [ACD/IUPAC Name]
(E)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-(2-hydroxy-3-methoxybenzylidene)acetohydrazide
1006564-16-4 [RN]
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]acetohydrazide
2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N'-[(E)-(6-keto-5-methoxy-cyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide
2-[(E)-{2-[(3,5-dimethyl-4-nitro-1H-pyrazol-2-ium-1-yl)acetyl]hydrazinylidene}methyl]-6-methoxyphenolate

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.60
    ACD/KOC (pH 5.5): 466.43
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 31.30
    ACD/KOC (pH 7.4): 388.35
    Polar Surface Area: 139 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.3E-010 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):  31.29
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13293 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.786E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -17.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6342
   Biowin2 (Non-Linear Model)     :   0.4698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1106  (months      )
   Biowin4 (Primary Survey Model) :   3.2180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1017
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1696
 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):  1.73E-008 Pa (1.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  173 
       Octanol/air (Koa) model:  1.4E+007 
   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 =  80.5042 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 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    :  7427
      Log Koc:  3.871 

 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 = 1.034 (BCF = 10.8)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+016  hours   (5.951E+014 days)
    Half-Life from Model Lake : 1.558E+017  hours   (6.492E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       5.25e-009       3.19         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement