ChemSpider 2D Image | 4-[(2,6-Difluorobenzoyl)amino]-N-(4-piperidinyl)-1H-pyrazole-3-carboxamide | C16H17F2N5O2

4-[(2,6-Difluorobenzoyl)amino]-N-(4-piperidinyl)-1H-pyrazole-3-carboxamide

  • Molecular FormulaC16H17F2N5O2
  • Average mass349.335 Da
  • Monoisotopic mass349.135040 Da
  • ChemSpider ID9443105

More details:

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

{[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
1H-Pyrazole-3-carboxamide, 4-[(2,6-difluorobenzoyl)amino]-N-4-piperidinyl- [ACD/Index Name]
4-[(2,6-Difluorbenzoyl)amino]-N-(4-piperidinyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-[(2,6-Difluorobenzoyl)amino]-N-(4-piperidinyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-[(2,6-Difluorobenzoyl)amino]-N-(4-pipéridinyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
LZA
pyrazole diamide, 28

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 532.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 244.7±5.0 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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-014  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  482.9
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.56e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.748E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -16.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4646
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5293  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8248  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9447
 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):  4.65E-009 Pa (3.49E-011 mm Hg)
  Log Koa (Koawin est  ): 18.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  645 
       Octanol/air (Koa) model:  3.16E+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 = 304.7278 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.272 Min
   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    :  331.5
      Log Koc:  2.521 

 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 = 0.303 (BCF = 2.008)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.88E+015  hours   (1.2E+014 days)
    Half-Life from Model Lake : 3.142E+016  hours   (1.309E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.29e-007       0.842        1000       
   Water     42              4.32e+003    1000       
   Soil      57.9            8.64e+003    1000       
   Sediment  0.0998          3.89e+004    0          
     Persistence Time: 1.87e+003 hr

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