ChemSpider 2D Image | 2-{3-[Bis(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethyl-3-furonitrile | C22H24N6O3

2-{3-[Bis(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethyl-3-furonitrile

  • Molecular FormulaC22H24N6O3
  • Average mass420.464 Da
  • Monoisotopic mass420.190979 Da
  • ChemSpider ID2407968

More details:

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

2-{3-[Bis(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethyl-3-furonitril [German] [ACD/IUPAC Name]
2-{3-[Bis(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethyl-3-furonitrile [ACD/IUPAC Name]
2-{3-[Bis(5-méthyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)méthyl]-2,5-diméthyl-1H-pyrrol-1-yl}-4,5-diméthyl-3-furonitrile [French] [ACD/IUPAC Name]
3-Furancarbonitrile, 2-[3-[bis(2,3-dihydro-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrrol-1-yl]-4,5-dimethyl- [ACD/Index Name]
2-[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylfuran-3-carbonitrile
2-{3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethyl-3-furonitrile
2-{3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5-dimethylfuran-3-carbonitrile
956369-28-1 [RN]

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

BAS 07380320 [DBID]
ZINC04453276 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.699
    Molar Refractivity: 113.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.96
    ACD/KOC (pH 5.5): 513.17
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 38.17
    ACD/KOC (pH 7.4): 455.95
    Polar Surface Area: 124 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 294.7±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-017  (Modified Grain method)
    Subcooled liquid VP: 4.32E-014 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):  25.62
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.945E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -22.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1277
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8133  (months      )
   Biowin4 (Primary Survey Model) :   2.8332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6750
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9869
 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):  5.76E-012 Pa (4.32E-014 mm Hg)
  Log Koa (Koawin est  ): 24.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+005 
       Octanol/air (Koa) model:  4.35E+011 
   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 = 385.9560 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.953 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.743E+005
      Log Koc:  5.829 

 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 = 0.819 (BCF = 6.596)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.307E+020  hours   (3.878E+019 days)
    Half-Life from Model Lake : 1.015E+022  hours   (4.23E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       4.88e-010       0.49         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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