ChemSpider 2D Image | N-(Adamantan-1-yl)-N,1-dimethyl-1H-pyrazole-4-carboxamide | C16H23N3O

N-(Adamantan-1-yl)-N,1-dimethyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC16H23N3O
  • Average mass273.373 Da
  • Monoisotopic mass273.184113 Da
  • ChemSpider ID3264323

More details:

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

1H-Pyrazole-4-carboxamide, N,1-dimethyl-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-N,1-dimethyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-N,1-dimethyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-N,1-diméthyl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1-Methyl-1H-pyrazole-4-carboxylic acid adamantan-1-yl-methyl-amide
515176-84-8 [RN]
AC1N2KVW
AGN-PC-0L4F5J
AK-968/40726793
CHEMBL1890332
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000706040 [DBID]
SMR000227810 [DBID]
ZINC04650760 [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: 436.4±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.7±21.2 °C
    Index of Refraction: 1.694
    Molar Refractivity: 78.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.90
    ACD/KOC (pH 5.5): 546.79
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.90
    ACD/KOC (pH 7.4): 546.79
    Polar Surface Area: 38 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 203.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-007  (Modified Grain method)
    Subcooled liquid VP: 1.75E-005 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):  153.4
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.817E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6436
   Biowin2 (Non-Linear Model)     :   0.5237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2660
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0178
 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):  0.00233 Pa (1.75E-005 mm Hg)
  Log Koa (Koawin est  ): 10.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.00902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0444 
       Mackay model           :  0.0933 
       Octanol/air (Koa) model:  0.419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8194 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.7
      Log Koc:  2.593 

 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 = 1.154 (BCF = 14.27)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.661E+006  hours   (2.359E+005 days)
    Half-Life from Model Lake : 6.176E+007  hours   (2.573E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00152         3.78         1000       
   Water     17              900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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