ChemSpider 2D Image | 5-(1-Azepanyl)-3-(difluoromethyl)-1-[5-(methylsulfonyl)-2-pyridinyl]-1H-pyrazole-4-carbonitrile | C17H19F2N5O2S

5-(1-Azepanyl)-3-(difluoromethyl)-1-[5-(methylsulfonyl)-2-pyridinyl]-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC17H19F2N5O2S
  • Average mass395.427 Da
  • Monoisotopic mass395.122742 Da
  • ChemSpider ID8397806

More details:

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

1H-Pyrazole-4-carbonitrile, 3-(difluoromethyl)-5-(hexahydro-1H-azepin-1-yl)-1-[5-(methylsulfonyl)-2-pyridinyl]- [ACD/Index Name]
5-(1-Azepanyl)-3-(difluormethyl)-1-[5-(methylsulfonyl)-2-pyridinyl]-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-(1-Azepanyl)-3-(difluoromethyl)-1-[5-(methylsulfonyl)-2-pyridinyl]-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-(1-Azépanyl)-3-(difluorométhyl)-1-[5-(méthylsulfonyl)-2-pyridinyl]-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(azepan-1-yl)-3-(difluoromethyl)-1-[5-(methylsulfonyl)pyridin-2-yl]-1H-pyrazole-4-carbonitrile
5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-(methylsulfonyl)pyridin-2-yl)-1H-pyrazole-4-carbonitrile
CHEMBL199346

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.2±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 98.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.27
ACD/KOC (pH 5.5): 197.11
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.27
ACD/KOC (pH 7.4): 197.11
Polar Surface Area: 100 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 273.7±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-011  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  190.3
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -15.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.1390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7740  (months      )
   Biowin4 (Primary Survey Model) :   2.9053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3425
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6506
 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):  1.17E-006 Pa (8.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  2.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1994 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5436
      Log Koc:  3.735 

 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 = 0.174 (BCF = 1.494)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.113E+014  hours   (1.297E+013 days)
    Half-Life from Model Lake : 3.396E+015  hours   (1.415E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.71e-009       4            1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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