ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(4-fluorophenyl)propanamide | C22H21FN2O3

3-(1,3-Benzodioxol-5-yl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(4-fluorophenyl)propanamide

  • Molecular FormulaC22H21FN2O3
  • Average mass380.412 Da
  • Monoisotopic mass380.153625 Da
  • ChemSpider ID2630247

More details:

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

1H-Pyrrole-1-propanamide, β-1,3-benzodioxol-5-yl-N-(4-fluorophenyl)-2,5-dimethyl- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(4-fluorophenyl)propanamide [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-3-(2,5-diméthyl-1H-pyrrol-1-yl)-N-(4-fluorophényl)propanamide [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(4-fluorphenyl)propanamid [German] [ACD/IUPAC Name]
3-(2H-1,3-benzodioxol-5-yl)-3-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(4-fluorophenyl)propanamide
866040-39-3 [RN]
MFCD03787785 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.8±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1040.95
    ACD/KOC (pH 5.5): 5028.92
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1040.96
    ACD/KOC (pH 7.4): 5028.96
    Polar Surface Area: 52 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 299.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-011  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  2.342
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5742 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.006E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6188
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1034
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0429
 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):  5.6E-007 Pa (4.2E-009 mm Hg)
  Log Koa (Koawin est  ): 14.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36 
       Octanol/air (Koa) model:  80.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 482.4752 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.962 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2965
      Log Koc:  3.472 

 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 = 2.219 (BCF = 165.5)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.477E+009  hours   (1.032E+008 days)
    Half-Life from Model Lake : 2.702E+010  hours   (1.126E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00024         0.448        1000       
   Water     4.42            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.08            3.89e+004    0          
     Persistence Time: 7.62e+003 hr

    Click to predict properties on the Chemicalize site


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