ChemSpider 2D Image | 3-[(3E)-4-(2-Furyl)-2-oxo-3-buten-1-yl]-3-hydroxy-1-(2-propyn-1-yl)-1,3-dihydro-2H-indol-2-one | C19H15NO4

3-[(3E)-4-(2-Furyl)-2-oxo-3-buten-1-yl]-3-hydroxy-1-(2-propyn-1-yl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC19H15NO4
  • Average mass321.327 Da
  • Monoisotopic mass321.100098 Da
  • ChemSpider ID4670613

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-Indol-2-one, 3-[(3E)-4-(2-furanyl)-2-oxo-3-buten-1-yl]-1,3-dihydro-3-hydroxy-1-(2-propyn-1-yl)- [ACD/Index Name]
3-[(3E)-4-(2-Furyl)-2-oxo-3-buten-1-yl]-3-hydroxy-1-(2-propin-1-yl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[(3E)-4-(2-Furyl)-2-oxo-3-buten-1-yl]-3-hydroxy-1-(2-propyn-1-yl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-[(3E)-4-(2-Furyl)-2-oxo-3-butén-1-yl]-3-hydroxy-1-(2-propyn-1-yl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-[(3E)-4-(2-Furyl)-2-oxobut-3-en-1-yl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
3-(4-Furan-2-yl-2-oxo-but-3-enyl)-3-hydroxy-1-prop-2-ynyl-1,3-dihydro-indol-2-one
3-[(3E)-4-(furan-2-yl)-2-oxobut-3-en-1-yl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
3-[(3E)-4-(FURAN-2-YL)-2-OXOBUT-3-EN-1-YL]-3-HYDROXY-1-(PROP-2-YN-1-YL)INDOL-2-ONE
3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
3-[4-(2-furyl)-2-oxo-3-butenyl]-3-hydroxy-1-(2-propynyl)-1,3-dihydro-2H-indol-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 600.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 316.9±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 87.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.15
    ACD/KOC (pH 5.5): 287.95
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.14
    ACD/KOC (pH 7.4): 287.86
    Polar Surface Area: 71 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 242.2±3.0 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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-012  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  684.7
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1042.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.452E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -11.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6276
   Biowin2 (Non-Linear Model)     :   0.2613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2003  (months      )
   Biowin4 (Primary Survey Model) :   3.4139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2369
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2210
 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):  6.24E-008 Pa (4.68E-010 mm Hg)
  Log Koa (Koawin est  ): 13.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.1 
       Octanol/air (Koa) model:  3.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4333 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 124.2733 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.033 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.053000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.088 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.078 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  195
      Log Koc:  2.290 

 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 = 0.317 (BCF = 2.076)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.161E+010  hours   (1.317E+009 days)
    Half-Life from Model Lake : 3.449E+011  hours   (1.437E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00083         2.02         1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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