ChemSpider 2D Image | 2-{[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethanone | C24H19F2N3O5S

2-{[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethanone

  • Molecular FormulaC24H19F2N3O5S
  • Average mass499.487 Da
  • Monoisotopic mass499.101349 Da
  • ChemSpider ID1850263

More details:

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

2-{[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-{1-[4-(difluormethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethanon [German] [ACD/IUPAC Name]
2-{[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethanone [ACD/IUPAC Name]
2-{[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-{1-[4-(difluorométhoxy)phényl]-2,5-diméthyl-1H-pyrrol-3-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio]-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 652.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.4±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1105.05
ACD/KOC (pH 5.5): 5248.71
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1105.05
ACD/KOC (pH 7.4): 5248.71
Polar Surface Area: 114 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 337.9±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-014  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.8099
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9547 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 :   1.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.707E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -17.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0631
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8477  (months      )
   Biowin4 (Primary Survey Model) :   3.0255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2621
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5934
 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):  3.53E-009 Pa (2.65E-011 mm Hg)
  Log Koa (Koawin est  ): 20.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  849 
       Octanol/air (Koa) model:  1.49E+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 = 447.3575 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.215 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 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    :  9998
      Log Koc:  4.000 

 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 = 1.120 (BCF = 13.17)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.148E+016  hours   (4.783E+014 days)
    Half-Life from Model Lake : 1.252E+017  hours   (5.217E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       3.44e-008       0.443        1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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