ChemSpider 2D Image | MFCD00611207 | C15H16N4O3

MFCD00611207

  • Molecular FormulaC15H16N4O3
  • Average mass300.313 Da
  • Monoisotopic mass300.122253 Da
  • ChemSpider ID12641874

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indazole-3-carboxylic acid, 4,5,6,7-tetrahydro-, 2-[(1E)-(2,4-dihydroxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD00611207
N'-[(E)-(2,4-Dihydroxyphenyl)methylen]-4,5,6,7-tetrahydro-1H-indazol-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2,4-Dihydroxyphenyl)methylene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,4-Dihydroxyphényl)méthylène]-4,5,6,7-tétrahydro-1H-indazole-3-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
(E)-N'-(2,4-dihydroxybenzylidene)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
331234-59-4 [RN]
4,5,6,7-4H-1H-INDAZOLE-3-CARBOXYLIC ACID (2,4-DIHYDROXY-BENZYLIDENE)-HYDRAZIDE
N'-(2,4-dihydroxybenzylidene)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide [ACD/IUPAC Name]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.721
    Molar Refractivity: 78.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.48
    ACD/KOC (pH 5.5): 301.86
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 15.89
    ACD/KOC (pH 7.4): 234.24
    Polar Surface Area: 111 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 64.7±7.0 dyne/cm
    Molar Volume: 199.2±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-014  (Modified Grain method)
    Subcooled liquid VP: 5.84E-012 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):  296.3
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.294E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -18.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9455
   Biowin2 (Non-Linear Model)     :   0.8476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1099
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2607
 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):  7.79E-010 Pa (5.84E-012 mm Hg)
  Log Koa (Koawin est  ): 21.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+003 
       Octanol/air (Koa) model:  6.64E+008 
   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 = 212.8437 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  1.318E+004
      Log Koc:  4.120 

 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 = 1.280 (BCF = 19.03)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.02E+017  hours   (1.258E+016 days)
    Half-Life from Model Lake : 3.294E+018  hours   (1.373E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       6.81e-009       1.21         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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