ChemSpider 2D Image | [(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino](1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)acetonitrile | C22H16N4O3

[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino](1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)acetonitrile

  • Molecular FormulaC22H16N4O3
  • Average mass384.387 Da
  • Monoisotopic mass384.122253 Da
  • ChemSpider ID3372249

More details:

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

[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino](1,3-dioxo-1,3-dihydro-2H-inden-2-yliden)acetonitril [German] [ACD/IUPAC Name]
[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino](1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)acetonitrile [ACD/IUPAC Name]
[(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)amino](1,3-dioxo-1,3-dihydro-2H-indén-2-ylidène)acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]-2-(1,3-dihydro-1,3-dioxo-2H-inden-2-ylidene)- [ACD/Index Name]
2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-(1,3-dioxo-1,3-dihydro-2H-inden-2-yliden)acetonitrile
2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)acetonitrile
2-[(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))amino]-2-(1,3-dioxocyclopent a[3,4-a]benzen-2-ylidene)ethanenitrile
2-[(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))amino]-2-(1,3-dioxocyclopenta[3,4-a]benzen-2-ylidene)ethanenitrile
38756-20-6 [RN]
MFCD00129437 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 528.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.1±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.35
ACD/KOC (pH 5.5): 64.20
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 64.22
Polar Surface Area: 94 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 266.2±5.0 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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.78E-011 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):  384.5
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.114e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.090E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -19.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1671
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0162
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5702
 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):  3.71E-009 Pa (2.78E-011 mm Hg)
  Log Koa (Koawin est  ): 20.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  809 
       Octanol/air (Koa) model:  5.57E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7201 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.319 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.2
      Log Koc:  2.739 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+018  hours   (6.124E+016 days)
    Half-Life from Model Lake : 1.603E+019  hours   (6.681E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.11e-010       6.35         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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