ChemSpider 2D Image | 2-Amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile | C23H25N5

2-Amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

  • Molecular FormulaC23H25N5
  • Average mass371.478 Da
  • Monoisotopic mass371.210999 Da
  • ChemSpider ID4340292

More details:

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

2-Amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(3,5-diméthyl-1-phényl-1H-pyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
Cycloocta[b]pyridine-3-carbonitrile, 2-amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5,6,7,8,9,10-hexahydro- [ACD/Index Name]
2-Amino-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine-3-carbonitrile
2-amino-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
492425-49-7 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 568.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.6±30.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 111.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.66
    ACD/LogD (pH 5.5): 5.44
    ACD/BCF (pH 5.5): 7978.15
    ACD/KOC (pH 5.5): 21595.56
    ACD/LogD (pH 7.4): 5.44
    ACD/BCF (pH 7.4): 7991.41
    ACD/KOC (pH 7.4): 21631.46
    Polar Surface Area: 81 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 300.6±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-012  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.01119
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.042E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -15.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8361
   Biowin2 (Non-Linear Model)     :   0.9498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6693  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4210
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5268
 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):  6.59E-008 Pa (4.94E-010 mm Hg)
  Log Koa (Koawin est  ): 21.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.5 
       Octanol/air (Koa) model:  1.17E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5780 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.928 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    :  2.498E+005
      Log Koc:  5.398 

 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 = 4.122 (BCF = 1.323e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+014  hours   (5.029E+012 days)
    Half-Life from Model Lake : 1.317E+015  hours   (5.486E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       2.73e-008       3.86         1000       
   Water     0.952           4.32e+003    1000       
   Soil      57.4            8.64e+003    1000       
   Sediment  41.6            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

    Click to predict properties on the Chemicalize site


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