ChemSpider 2D Image | N-(4-Cyanophenyl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide | C16H13F3N4O

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

  • Molecular FormulaC16H13F3N4O
  • Average mass334.296 Da
  • Monoisotopic mass334.104156 Da
  • ChemSpider ID698410

More details:






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

Cyclopenta[c]pyrazole-1(4H)-acetamide, N-(4-cyanophenyl)-5,6-dihydro-3-(trifluoromethyl)- [ACD/Index Name]
N-(4-Cyanophenyl)-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide [ACD/IUPAC Name]
N-(4-Cyanophényl)-2-[3-(trifluorométhyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acétamide [French] [ACD/IUPAC Name]
N-(4-Cyanphenyl)-2-[3-(trifluormethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamid [German] [ACD/IUPAC Name]
N-(4-Cyano-phenyl)-2-(3-trifluoromethyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-acetamide
N-(4-cyanophenyl)-2-[3-(trifluoromethyl)(4,5,6-trihydrocyclopenta[2,1-d]pyrazolyl)]acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 520.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.6±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.88
ACD/KOC (pH 5.5): 992.62
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.88
ACD/KOC (pH 7.4): 992.60
Polar Surface Area: 71 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 233.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.522
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.219E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6945
   Biowin2 (Non-Linear Model)     :   0.7468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6612  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0414
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4511
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2677 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2506
      Log Koc:  3.399 

 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 = 2.401 (BCF = 251.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.71E+009  hours   (1.129E+008 days)
    Half-Life from Model Lake : 2.956E+010  hours   (1.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       7.97e-006       6.22         1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr




                    

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