ChemSpider 2D Image | N'-[(1E)-2-Oxo-1(2H)-acenaphthylenylidene]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetohydrazide | C18H11F3N4O2

N'-[(1E)-2-Oxo-1(2H)-acenaphthylenylidene]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetohydrazide

  • Molecular FormulaC18H11F3N4O2
  • Average mass372.301 Da
  • Monoisotopic mass372.083405 Da
  • ChemSpider ID4637375
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-1-acetic acid, 3-(trifluoromethyl)-, 2-[(1E)-2-oxo-1(2H)-acenaphthylenylidene]hydrazide [ACD/Index Name]
N'-[(1E)-2-Oxo-1(2H)-acenaphthylenyliden]-2-[3-(trifluormethyl)-1H-pyrazol-1-yl]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-2-Oxo-1(2H)-acenaphthylenylidene]-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetohydrazide [ACD/IUPAC Name]
N'-[(1E)-2-Oxo-1(2H)-acénaphtylénylidène]-2-[3-(trifluorométhyl)-1H-pyrazol-1-yl]acétohydrazide [French] [ACD/IUPAC Name]

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

ZINC03306018 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.57
ACD/KOC (pH 5.5): 679.79
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.57
ACD/KOC (pH 7.4): 679.79
Polar Surface Area: 76 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 241.8±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-011  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.7078
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -11.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0567
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8410  (months      )
   Biowin4 (Primary Survey Model) :   3.0140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2933
 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):  4.57E-007 Pa (3.43E-009 mm Hg)
  Log Koa (Koawin est  ): 15.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56 
       Octanol/air (Koa) model:  329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7038 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.679E+004
      Log Koc:  4.428 

 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 = 1.731 (BCF = 53.87)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.279E+010  hours   (1.783E+009 days)
    Half-Life from Model Lake : 4.668E+011  hours   (1.945E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       5.17e-005       8.64         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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