ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide | C24H31N3O

2-(Adamantan-1-yl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

  • Molecular FormulaC24H31N3O
  • Average mass377.522 Da
  • Monoisotopic mass377.246704 Da
  • ChemSpider ID3276912

More details:

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

2-(Adamantan-1-yl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(1-benzyl-3,5-diméthyl-1H-pyrazol-4-yl)acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-[3,5-dimethyl-1-(phenylmethyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
2-(1-adamantyl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
2-(1-ADAMANTYL)-N-(1-BENZYL-3,5-DIMETHYLPYRAZOL-4-YL)ACETAMIDE
2-Adamantan-1-yl-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-acetamide
491830-88-7 [RN]
ALQWKDKDTVBMEO-UHFFFAOYSA-N
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(tricyclo[3.3.1.13,7]dec-1-yl)acetamide

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

AK-968/15612169 [DBID]
ZINC04646414 [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: 555.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 290.0±26.8 °C
    Index of Refraction: 1.673
    Molar Refractivity: 111.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3896.47
    ACD/KOC (pH 5.5): 12922.76
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3910.21
    ACD/KOC (pH 7.4): 12968.34
    Polar Surface Area: 47 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 297.3±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  0.02743
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.256E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.8277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9708  (months      )
   Biowin4 (Primary Survey Model) :   3.2229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0566
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6516
 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):  4.83E-007 Pa (3.62E-009 mm Hg)
  Log Koa (Koawin est  ): 15.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22 
       Octanol/air (Koa) model:  547 
   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 =  62.2212 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 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    :  1.76E+005
      Log Koc:  5.246 

 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 = 3.976 (BCF = 9467)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.819E+007  hours   (3.674E+006 days)
    Half-Life from Model Lake :  9.62E+008  hours   (4.008E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.00934         4.13         1000       
   Water     2.35            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  50.9            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

    Click to predict properties on the Chemicalize site


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