ChemSpider 2D Image | N-{3,5-Dimethyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazol-4-yl}-3,5-dimethoxybenzamide | C22H22F3N3O3

N-{3,5-Dimethyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazol-4-yl}-3,5-dimethoxybenzamide

  • Molecular FormulaC22H22F3N3O3
  • Average mass433.424 Da
  • Monoisotopic mass433.161316 Da
  • ChemSpider ID3963030

More details:

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

Benzamide, N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-yl]-3,5-dimethoxy- [ACD/Index Name]
N-{3,5-Dimethyl-1-[3-(trifluormethyl)benzyl]-1H-pyrazol-4-yl}-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-{3,5-Dimethyl-1-[3-(trifluoromethyl)benzyl]-1H-pyrazol-4-yl}-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-{3,5-Diméthyl-1-[3-(trifluorométhyl)benzyl]-1H-pyrazol-4-yl}-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
(3,5-dimethoxyphenyl)-N-(3,5-dimethyl-1-{[3-(trifluoromethyl)phenyl]methyl}pyrazol-4-yl)carboxamide
N-[3,5-Dimethyl-1-(3-trifluoromethyl-benzyl)-1H-pyrazol-4-yl]-3,5-dimethoxy-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.4±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 109.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 625.41
ACD/KOC (pH 5.5): 3490.88
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 626.22
ACD/KOC (pH 7.4): 3495.40
Polar Surface Area: 65 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 36.8±7.0 dyne/cm
Molar Volume: 342.0±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.06347
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -11.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6041
   Biowin2 (Non-Linear Model)     :   0.3838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4082  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9538
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  1.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.5616 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+004
      Log Koc:  4.167 

 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 = 3.335 (BCF = 2162)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.283E+010  hours   (9.511E+008 days)
    Half-Life from Model Lake :  2.49E+011  hours   (1.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       4.79e-005       1.84         1000       
   Water     2.47            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  20.2            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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