ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | C15H16F3N3O3

N-(3,4-Dimethoxyphenyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC15H16F3N3O3
  • Average mass343.301 Da
  • Monoisotopic mass343.114380 Da
  • ChemSpider ID4459624

More details:

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

1H-Pyrazole-5-carboxamide, N-(3,4-dimethoxyphenyl)-1-ethyl-3-(trifluoromethyl)- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-1-ethyl-3-(trifluormethyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-1-ethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-1-éthyl-3-(trifluorométhyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
2-Ethyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3,4-dimethoxy-phenyl)-amide
N-(3,4-dimethoxyphenyl)[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]carboxamide

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

A3884/0165126 [DBID]
ZINC04728139 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 176.9±27.9 °C
Index of Refraction: 1.529
Molar Refractivity: 79.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.25
ACD/KOC (pH 5.5): 390.00
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.25
ACD/KOC (pH 7.4): 390.00
Polar Surface Area: 65 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 259.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.34E-007 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):  16.74
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5377
   Biowin2 (Non-Linear Model)     :   0.4139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7571  (months      )
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3435
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0298
 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):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  9.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5081 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.6
      Log Koc:  2.401 

 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 = 1.652 (BCF = 44.88)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.505E+009  hours   (6.269E+007 days)
    Half-Life from Model Lake : 1.641E+010  hours   (6.839E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.12e-005       2.08         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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