ChemSpider 2D Image | N-[2-(2,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-1-adamantanecarboxamide | C24H29N3OS

N-[2-(2,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-1-adamantanecarboxamide

  • Molecular FormulaC24H29N3OS
  • Average mass407.572 Da
  • Monoisotopic mass407.203125 Da
  • ChemSpider ID3405939

More details:

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

N-[2-(2,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[2-(2,4-Dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[2-(2,4-Diméthylphényl)-2,6-dihydro-4H-thiéno[3,4-c]pyrazol-3-yl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[2-(2,4-dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]- [ACD/Index Name]
(3r,5r,7r)-N-(2-(2,4-dimethylphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)adamantane-1-carboxamide
396724-15-5 [RN]
N-[2-(2,4-dimethylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]tricyclo[3.3.1.13,7]decane-1-carboxamide
N-[2-(2,4-dimethylphenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide

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

EU-0072943 [DBID]
ZINC04176203 [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: 628.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.0±31.5 °C
    Index of Refraction: 1.762
    Molar Refractivity: 116.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 5.82
    ACD/BCF (pH 5.5): 15639.18
    ACD/KOC (pH 5.5): 34976.55
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15642.77
    ACD/KOC (pH 7.4): 34984.58
    Polar Surface Area: 72 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 283.3±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-013  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  0.03964
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -14.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6891
   Biowin2 (Non-Linear Model)     :   0.3415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8824  (months      )
   Biowin4 (Primary Survey Model) :   3.1746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1543
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7123
 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):  3.48E-008 Pa (2.61E-010 mm Hg)
  Log Koa (Koawin est  ): 20.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.2 
       Octanol/air (Koa) model:  3.17E+007 
   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 =  85.3010 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.287E+005
      Log Koc:  5.517 

 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 = 3.665 (BCF = 4621)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+013  hours   (5.552E+011 days)
    Half-Life from Model Lake : 1.454E+014  hours   (6.057E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       1.5e-006        3.01         1000       
   Water     3.39            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

    Click to predict properties on the Chemicalize site


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