ChemSpider 2D Image | 3-(Adamantan-1-yl)-N'-[(1E)-1-(4-chlorophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide | C22H25ClN4O

3-(Adamantan-1-yl)-N'-[(1E)-1-(4-chlorophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide

  • Molecular FormulaC22H25ClN4O
  • Average mass396.913 Da
  • Monoisotopic mass396.171692 Da
  • ChemSpider ID5762776

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-tricyclo[3.3.1.13,7]dec-1-yl-, 2-[(1E)-1-(4-chlorophenyl)ethylidene]hydrazide [ACD/Index Name]
1H-pyrazole-5-carboxylic acid, 3-tricyclo[3.3.1.13,7]dec-1-yl-, 2-[(1E)-1-(4-chlorophenyl)ethylidene]hydrazide [ACD/Index Name]
3-(Adamantan-1-yl)-N'-[(1E)-1-(4-chlorophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
5-(Adamantan-1-yl)-N'-[(1E)-1-(4-chlorophenyl)ethylidene]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-(Adamantan-1-yl)-N'-[(1E)-1-(4-chlorophényl)éthylidène]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-N'-[(1E)-1-(4-chlorphenyl)ethyliden]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
(E)-3-((1s,3s)-adamantan-1-yl)-N'-(1-(4-chlorophenyl)ethylidene)-1H-pyrazole-5-carbohydrazide
1285560-19-1 [RN]
3-(1-adamantyl)-N'-[1-(4-chlorophenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
5-(1-adamantyl)-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1H-pyrazole-3-carboxamide
More...

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

ZINC04982013 [DBID]

    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: 1.729
    Molar Refractivity: 109.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3189.48
    ACD/KOC (pH 5.5): 11208.65
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3189.26
    ACD/KOC (pH 7.4): 11207.89
    Polar Surface Area: 70 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 273.9±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.01432
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -10.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1922
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9033  (months      )
   Biowin4 (Primary Survey Model) :   2.9563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0589
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 17.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  2.8E+004 
   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 =  60.0518 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.137 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    :  4.356E+005
      Log Koc:  5.639 

 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 = 4.123 (BCF = 1.328e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.991E+009  hours   (1.246E+008 days)
    Half-Life from Model Lake : 3.263E+010  hours   (1.359E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00675         4.27         1000       
   Water     1.95            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.32e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement