ChemSpider 2D Image | N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide | C19H18F3N5O

N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide

  • Molecular FormulaC19H18F3N5O
  • Average mass389.374 Da
  • Monoisotopic mass389.146332 Da
  • ChemSpider ID568391

More details:

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

Cyclopenta[c]pyrazole-1(4H)-acetamide, 5,6-dihydro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)- [ACD/Index Name]
N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-2-[3-(trifluormethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamid [German] [ACD/IUPAC Name]
N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide [ACD/IUPAC Name]
N-(3-Méthyl-1-phényl-1H-pyrazol-5-yl)-2-[3-(trifluorométhyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acétamide [French] [ACD/IUPAC Name]
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetamide
N-(5-Methyl-2-phenyl-2H-pyrazol-3-yl)-2-(3-trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-acetamide

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

AG-690/40697751 [DBID]
BAS 01939696 [DBID]
MLS000071684 [DBID]
SMR000010921 [DBID]
ZINC00869846 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 97.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 205.38
ACD/KOC (pH 5.5): 1573.74
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 205.39
ACD/KOC (pH 7.4): 1573.80
Polar Surface Area: 65 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 270.5±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-011  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  0.7483
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5440
   Biowin2 (Non-Linear Model)     :   0.1226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5690  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2190
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7956
 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):  6.83E-007 Pa (5.12E-009 mm Hg)
  Log Koa (Koawin est  ): 18.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  1.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2113 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.551E+004
      Log Koc:  4.191 

 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 = 2.616 (BCF = 412.9)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+013  hours   (4.298E+011 days)
    Half-Life from Model Lake : 1.125E+014  hours   (4.689E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       4.73e-008       1.26         1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr

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