ChemSpider 2D Image | MFCD01913369 | C24H30N4O

MFCD01913369

  • Molecular FormulaC24H30N4O
  • Average mass390.521 Da
  • Monoisotopic mass390.241974 Da
  • ChemSpider ID7841981

  • 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)-[4-(1-methylethyl)phenyl]methylene]hydrazide [ACD/Index Name]
1H-Pyrazole-5-carboxylic acid, 3-tricyclo[3.3.1.13,7]dec-1-yl-, 2-[(1E)-[4-(1-methylethyl)phenyl]methylene]hydrazide
3-(Adamantan-1-yl)-N'-[(E)-(4-isopropylphenyl)methylene]-1H-pyrazole-5-carbohydrazide
5-(Adamantan-1-yl)-N'-[(E)-(4-isopropylphenyl)methylen]-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-N'-[(E)-(4-isopropylphenyl)methylene]-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-(Adamantan-1-yl)-N'-[(E)-(4-isopropylphényl)méthylène]-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01913369
(E)-3-((1s,3s)-adamantan-1-yl)-N'-(4-isopropylbenzylidene)-1H-pyrazole-5-carbohydrazide
3-(1-adamantyl)-N'-(4-isopropylbenzylidene)-1H-pyrazole-5-carbohydrazide
307320-59-8 [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: 1.694
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4711.29
    ACD/KOC (pH 5.5): 14819.11
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4711.14
    ACD/KOC (pH 7.4): 14818.62
    Polar Surface Area: 70 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 295.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.03101
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -10.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4324
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0492  (months      )
   Biowin4 (Primary Survey Model) :   3.0623  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2040
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7844
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 16.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  6.47E+003 
   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 =  68.0203 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 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    :  8.034E+005
      Log Koc:  5.905 

 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 = 3.856 (BCF = 7179)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+009  hours   (6.245E+007 days)
    Half-Life from Model Lake : 1.635E+010  hours   (6.812E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0126          3.77         1000       
   Water     2.79            1.44e+003    1000       
   Soil      48.1            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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