ChemSpider 2D Image | MFCD02667882 | C26H29N5O3

MFCD02667882

  • Molecular FormulaC26H29N5O3
  • Average mass459.540 Da
  • Monoisotopic mass459.227051 Da
  • ChemSpider ID4734287

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-[4-(octyloxy)phenyl]-, 2-(2-oxo-2H-indol-3-yl)hydrazide [ACD/Index Name]
1H-Pyrazole-5-carboxylic acid, 3-[4-(octyloxy)phenyl]-, 2-[(3Z)-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide
3-[4-(Octyloxy)phenyl]-N'-(2-oxo-2H-indol-3-yl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-[4-(Octyloxy)phenyl]-N'-(2-oxo-2H-indol-3-yl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-[4-(Octyloxy)phényl]-N'-(2-oxo-2H-indol-3-yl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-[4-(octyloxy)phenyl]-N'-[(3Z)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-1H-pyrazole-5-carbohydrazide
MFCD02667882
3-(4-octoxyphenyl)-N'-(2-oxoindol-3-yl)-1H-pyrazole-5-carbohydrazide
3-(4-OCTOXYPHENYL)-N-[(E)-(2-OXO-1H-INDOL-3-YLIDENE)AMINO]-1H-PYRAZOLE-5-CARBOXAMIDE
306754-71-2 [RN]
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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: 1.643
    Molar Refractivity: 130.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 945.68
    ACD/KOC (pH 5.5): 4695.01
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 944.71
    ACD/KOC (pH 7.4): 4690.16
    Polar Surface Area: 108 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 360.4±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-018  (Modified Grain method)
    Subcooled liquid VP: 1.52E-014 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):  0.02349
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -13.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7691
   Biowin2 (Non-Linear Model)     :   0.6399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0275
 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):  2.03E-012 Pa (1.52E-014 mm Hg)
  Log Koa (Koawin est  ): 19.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+006 
       Octanol/air (Koa) model:  3.16E+006 
   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 = 222.5704 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  3.51E+006
      Log Koc:  6.545 

 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 = 2.575 (BCF = 376.2)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+012  hours   (7.771E+010 days)
    Half-Life from Model Lake : 2.034E+013  hours   (8.477E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0242          1.11         1000       
   Water     6.69            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  47              8.1e+003     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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