ChemSpider 2D Image | N-[4-(1-Azepanylcarbonyl)-1-phenyl-1H-pyrazol-5-yl]benzamide | C23H24N4O2

N-[4-(1-Azepanylcarbonyl)-1-phenyl-1H-pyrazol-5-yl]benzamide

  • Molecular FormulaC23H24N4O2
  • Average mass388.462 Da
  • Monoisotopic mass388.189911 Da
  • ChemSpider ID894284

More details:

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

Benzamide, N-[4-[(hexahydro-1H-azepin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl]- [ACD/Index Name]
N-[4-(1-Azepanylcarbonyl)-1-phenyl-1H-pyrazol-5-yl]benzamid [German] [ACD/IUPAC Name]
N-[4-(1-Azepanylcarbonyl)-1-phenyl-1H-pyrazol-5-yl]benzamide [ACD/IUPAC Name]
N-[4-(1-Azépanylcarbonyl)-1-phényl-1H-pyrazol-5-yl]benzamide [French] [ACD/IUPAC Name]
296773-23-4 [RN]
N-[4-(azaperhydroepinylcarbonyl)-1-phenylpyrazol-5-yl]benzamide
N-[4-(azepan-1-ylcarbonyl)-1-phenyl-1H-pyrazol-5-yl]benzamide
N-[4-(AZEPANE-1-CARBONYL)-1-PHENYL-1H-PYRAZOL-5-YL]BENZAMIDE
N-[4-(Azepane-1-carbonyl)-2-phenyl-2H-pyrazol-3-yl]-benzamide
N-[4-(azepane-1-carbonyl)-2-phenylpyrazol-3-yl]benzamide

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

A1544/0067197 [DBID]
BAS 00487330 [DBID]
ZINC00713265 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 529.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.9±25.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 114.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 507.38
    ACD/KOC (pH 5.5): 3006.65
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 507.38
    ACD/KOC (pH 7.4): 3006.64
    Polar Surface Area: 67 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 314.2±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-014  (Modified Grain method)
    Subcooled liquid VP: 3.74E-011 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):  7.86
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.749E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -15.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0185
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6331
 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):  4.99E-009 Pa (3.74E-011 mm Hg)
  Log Koa (Koawin est  ): 18.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  602 
       Octanol/air (Koa) model:  6.04E+005 
   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 =  43.1752 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.973 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    :  6355
      Log Koc:  3.803 

 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 = 1.700 (BCF = 50.12)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.809E+013  hours   (3.67E+012 days)
    Half-Life from Model Lake :  9.61E+014  hours   (4.004E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       4.32e-006       5.94         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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