ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylcarbonyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide | C27H21N3O7

N-(1,3-Benzodioxol-5-ylcarbonyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC27H21N3O7
  • Average mass499.471 Da
  • Monoisotopic mass499.137939 Da
  • ChemSpider ID12810493

More details:

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

1,3-Benzodioxole-5-carboxamide, N-(1,3-benzodioxol-5-ylcarbonyl)-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylcarbonyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylcarbonyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylcarbonyl)-N-(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonyl)-N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))carboxamide
667412-50-2 [RN]
Benzo[1,3]dioxole-5-carboxylic acid (benzo[1,3]dioxole-5-carbonyl)-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-amide
MFCD04054520
N-(1,3-benzodioxole-5-carbonyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 683.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.2±3.0 kJ/mol
    Flash Point: 366.9±34.3 °C
    Index of Refraction: 1.734
    Molar Refractivity: 130.1±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.95
    ACD/KOC (pH 5.5): 229.58
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.95
    ACD/KOC (pH 7.4): 229.58
    Polar Surface Area: 98 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 80.6±5.0 dyne/cm
    Molar Volume: 324.5±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-018  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  10.39
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.009E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -18.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1655
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8849  (months      )
   Biowin4 (Primary Survey Model) :   3.4405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1378
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3174
 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):  2.8E-012 Pa (2.1E-014 mm Hg)
  Log Koa (Koawin est  ): 21.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+006 
       Octanol/air (Koa) model:  3.44E+008 
   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 =  80.9662 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.607E+004
      Log Koc:  4.206 

 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 = 0.961 (BCF = 9.131)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.192E+017  hours   (2.164E+016 days)
    Half-Life from Model Lake : 5.664E+018  hours   (2.36E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       1.85e-006       2.55         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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