ChemSpider 2D Image | N'-[(E)-(1,3-Dimethyl-1H-pyrazol-4-yl)methylene]-9-hydroxy-9H-fluorene-9-carbohydrazide | C20H18N4O2

N'-[(E)-(1,3-Dimethyl-1H-pyrazol-4-yl)methylene]-9-hydroxy-9H-fluorene-9-carbohydrazide

  • Molecular FormulaC20H18N4O2
  • Average mass346.383 Da
  • Monoisotopic mass346.142975 Da
  • ChemSpider ID7839529

  • Double-bond stereo - Double-bond stereo

More details:

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

9H-Fluorene-9-carboxylic acid, 9-hydroxy-, 2-[(1E)-(1,3-dimethyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(1,3-Dimethyl-1H-pyrazol-4-yl)methylen]-9-hydroxy-9H-fluoren-9-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(1,3-Dimethyl-1H-pyrazol-4-yl)methylene]-9-hydroxy-9H-fluorene-9-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(1,3-Diméthyl-1H-pyrazol-4-yl)méthylène]-9-hydroxy-9H-fluorène-9-carbohydrazide [French] [ACD/IUPAC Name]
512824-36-1 [RN]
9-Hydroxy-9H-fluorene-9-carboxylic acid (1,3-dimethyl-1H-pyrazol-4-ylmethylene)-hydrazide
N-[(1E)-2-(1,3-dimethylpyrazol-4-yl)-1-azavinyl](9-hydroxyfluoren-9-yl)carboxamide
N'-[(E)-(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-9-hydroxy-9H-fluorene-9-carbohydrazide
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-9-hydroxyfluorene-9-carboxamide
YIASNOWYFSRPNT-SRZZPIQSSA-N

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

AK-968/41923398 [DBID]

    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: 1.679
    Molar Refractivity: 99.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.87
    ACD/KOC (pH 5.5): 898.57
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.85
    ACD/KOC (pH 7.4): 898.38
    Polar Surface Area: 80 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 263.5±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-015  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  12.52
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  508.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.160E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4534
   Biowin2 (Non-Linear Model)     :   0.0450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1467  (months      )
   Biowin4 (Primary Survey Model) :   3.1260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1447
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7753
 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):  2.63E-010 Pa (1.97E-012 mm Hg)
  Log Koa (Koawin est  ): 14.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  33 
   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 = 120.6784 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9588
      Log Koc:  3.982 

 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 = 0.748 (BCF = 5.601)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.896E+010  hours   (3.29E+009 days)
    Half-Life from Model Lake : 8.614E+011  hours   (3.589E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0401          2.13         1000       
   Water     28.7            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  0.0991          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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