ChemSpider 2D Image | MFCD02987703 | C21H19N3O3

MFCD02987703

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID981483

More details:

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

2-Benzofurancarboxamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-methyl- [ACD/Index Name]
378775-33-8 [RN]
MFCD02987703
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-3-méthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbenzofuran-2-carboxamide
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-benzofuran-2-carboxamide
N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))(3-methylbenzo[d]furan-2-yl)carboxamide

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

BAS 03306033 [DBID]
MLS000062712 [DBID]
SMR000071249 [DBID]
ZINC00908224 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.75
    ACD/KOC (pH 5.5): 325.74
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.74
    ACD/KOC (pH 7.4): 325.66
    Polar Surface Area: 66 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 63.6±5.0 dyne/cm
    Molar Volume: 268.4±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-010 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):  30.87
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6074.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.054E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9684
   Biowin2 (Non-Linear Model)     :   0.9500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1202
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9034
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 13.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  8.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6751 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  2.331E+004
      Log Koc:  4.367 

 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 = 1.314 (BCF = 20.59)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+009  hours   (1.486E+008 days)
    Half-Life from Model Lake : 3.892E+010  hours   (1.622E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0243          3.01         1000       
   Water     16.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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