ChemSpider 2D Image | MFCD01913368 | C22H26N4O

MFCD01913368

  • Molecular FormulaC22H26N4O
  • Average mass362.468 Da
  • Monoisotopic mass362.210663 Da
  • ChemSpider ID11136919

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-tricyclo[3.3.1.13,7]dec-1-yl-, 2-[(1E)-(4-methylphenyl)methylene]hydrazide [ACD/Index Name]
3-(Adamantan-1-yl)-N'-[(E)-(4-methylphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(Adamantan-1-yl)-N'-[(E)-(4-methylphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(Adamantan-1-yl)-N'-[(E)-(4-méthylphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01913368
(E)-3-((1S,3s)-adamantan-1-yl)-N'-(4-methylbenzylidene)-1H-pyrazole-5-carbohydrazide
307320-58-7 [RN]
5-(1-adamantyl)-N-[(E)-(4-methylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
5-ADAMANTAN-1-YL-2H-PYRAZOLE-3-CARBOXYLIC ACID (4-METHYL-BENZYLIDENE)-HYDRAZIDE
N-[(1E)-2-(4-methylphenyl)-1-azavinyl](3-adamantanylpyrazol-5-yl)carboxamide
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    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: 1.721
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1351.10
    ACD/KOC (pH 5.5): 6060.96
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1351.05
    ACD/KOC (pH 7.4): 6060.73
    Polar Surface Area: 70 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 264.7±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  0.275
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.157E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4457
   Biowin2 (Non-Linear Model)     :   0.0361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1112  (months      )
   Biowin4 (Primary Survey Model) :   3.1028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0701
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9157
 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):  5.93E-008 Pa (4.45E-010 mm Hg)
  Log Koa (Koawin est  ): 15.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.6 
       Octanol/air (Koa) model:  1.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4405 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.932 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    :  2.635E+005
      Log Koc:  5.421 

 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 = 3.156 (BCF = 1433)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+009  hours   (1.06E+008 days)
    Half-Life from Model Lake : 2.776E+010  hours   (1.157E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.00513         3.86         1000       
   Water     6.29            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  19.6            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


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