ChemSpider 2D Image | N-[3,5-Dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1-adamantanecarboxamide | C24H31N3O

N-[3,5-Dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1-adamantanecarboxamide

  • Molecular FormulaC24H31N3O
  • Average mass377.522 Da
  • Monoisotopic mass377.246704 Da
  • ChemSpider ID3291953

More details:

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

N-[3,5-Dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[3,5-Dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[3,5-Diméthyl-1-(2-méthylbenzyl)-1H-pyrazol-4-yl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]-1H-pyrazol-4-yl]- [ACD/Index Name]
490014-31-8 [RN]
AC1N2U2V
Adamantane-1-carboxylic acid [3,5-dimethyl-1-(2-methyl-benzyl)-1H-pyrazol-4-yl]-amide
AGN-PC-0L4XAQ
AKOS003763895
KNNCEEOPXYBUNT-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15603960 [DBID]
ZINC04615065 [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: 558.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.5±26.8 °C
    Index of Refraction: 1.674
    Molar Refractivity: 111.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2779.79
    ACD/KOC (pH 5.5): 10153.90
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2783.94
    ACD/KOC (pH 7.4): 10169.06
    Polar Surface Area: 47 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 296.4±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.63E-009 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):  0.02456
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7580
   Biowin2 (Non-Linear Model)     :   0.5859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8740  (months      )
   Biowin4 (Primary Survey Model) :   3.1494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0405
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1721
 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):  4.84E-007 Pa (3.63E-009 mm Hg)
  Log Koa (Koawin est  ): 15.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2 
       Octanol/air (Koa) model:  757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.0541 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.631E+005
      Log Koc:  5.212 

 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 = 4.019 (BCF = 1.046e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+008  hours   (4.43E+006 days)
    Half-Life from Model Lake :  1.16E+009  hours   (4.833E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00774         3.56         1000       
   Water     2.21            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

    Click to predict properties on the Chemicalize site


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