ChemSpider 2D Image | N-(4-Cyano-1-methyl-1H-pyrazol-5-yl)-4-(difluoromethoxy)-2-(1-piperidinyl)-1,3-benzoxazole-7-carboxamide | C19H18F2N6O3

N-(4-Cyano-1-methyl-1H-pyrazol-5-yl)-4-(difluoromethoxy)-2-(1-piperidinyl)-1,3-benzoxazole-7-carboxamide

  • Molecular FormulaC19H18F2N6O3
  • Average mass416.381 Da
  • Monoisotopic mass416.140839 Da
  • ChemSpider ID8377481

More details:

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

7-Benzoxazolecarboxamide, N-(4-cyano-1-methyl-1H-pyrazol-5-yl)-4-(difluoromethoxy)-2-(1-piperidinyl)- [ACD/Index Name]
N-(4-Cyan-1-methyl-1H-pyrazol-5-yl)-4-(difluormethoxy)-2-(1-piperidinyl)-1,3-benzoxazol-7-carboxamid [German] [ACD/IUPAC Name]
N-(4-Cyano-1-methyl-1H-pyrazol-5-yl)-4-(difluoromethoxy)-2-(1-piperidinyl)-1,3-benzoxazole-7-carboxamide [ACD/IUPAC Name]
N-(4-Cyano-1-méthyl-1H-pyrazol-5-yl)-4-(difluorométhoxy)-2-(1-pipéridinyl)-1,3-benzoxazole-7-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.39
ACD/KOC (pH 5.5): 257.64
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.36
ACD/KOC (pH 7.4): 257.24
Polar Surface Area: 109 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 271.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.8582
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.064E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -17.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9931
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8295  (months      )
   Biowin4 (Primary Survey Model) :   3.1763  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1102
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7604
 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):  1.99E-008 Pa (1.49E-010 mm Hg)
  Log Koa (Koawin est  ): 21.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  151 
       Octanol/air (Koa) model:  3.82E+008 
   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 = 219.5237 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 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    :  5800
      Log Koc:  3.763 

 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 = 2.172 (BCF = 148.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+016  hours   (5.891E+014 days)
    Half-Life from Model Lake : 1.542E+017  hours   (6.427E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       4.11e-009       1.17         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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