ChemSpider 2D Image | 8-Hydroxy-3-[(1E,3E)-4-phenyl-1,3-butadien-1-yl]-1H-isochromen-1-one | C19H14O3

8-Hydroxy-3-[(1E,3E)-4-phenyl-1,3-butadien-1-yl]-1H-isochromen-1-one

  • Molecular FormulaC19H14O3
  • Average mass290.313 Da
  • Monoisotopic mass290.094299 Da
  • ChemSpider ID9348884

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-2-Benzopyran-1-one, 8-hydroxy-3-[(1E,3E)-4-phenyl-1,3-butadien-1-yl]- [ACD/Index Name]
8-Hydroxy-3-[(1E,3E)-4-phenyl-1,3-butadien-1-yl]-1H-isochromen-1-on [German] [ACD/IUPAC Name]
8-Hydroxy-3-[(1E,3E)-4-phenyl-1,3-butadien-1-yl]-1H-isochromen-1-one [ACD/IUPAC Name]
8-Hydroxy-3-[(1E,3E)-4-phényl-1,3-butadién-1-yl]-1H-isochromén-1-one [French] [ACD/IUPAC Name]
8-hydroxy-3-[(1E,3E)-4-phenyl-1,3-butadienyl]-1H-2-benzopyran-1-one
8-hydroxy-3-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-1H-2-benzopyran-1-one
8-hydroxy-3-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl]-1H-isochromen-1-one
Legioliulin
  • Miscellaneous

    • Chemical Class:

      A member of the class of isocoumarins that is 8-hydroxy-1H-isochromen-1-one substituted by a (1E,3E)-4-phenylbuta-1,3-dien-1-yl group at position 3. It is a fluorophore responsible for the blue-white autofluorescence in Legionella dumoffii. ChEBI CHEBI:156300

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 227.7±22.9 °C
Index of Refraction: 1.742
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1169.18
ACD/KOC (pH 5.5): 5445.44
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 589.98
ACD/KOC (pH 7.4): 2747.81
Polar Surface Area: 47 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 218.3±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.39E-008 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):  0.5634
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41625 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.533E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -4.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0274
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3531
   Biowin6 (MITI Non-Linear Model):   0.1398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1758
 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):  3.19E-006 Pa (2.39E-008 mm Hg)
  Log Koa (Koawin est  ): 10.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.00925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.9759 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 246.4359 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.770000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.820000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.554 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.327 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 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 = 3.785 (BCF = 6099)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2274  hours   (94.76 days)
    Half-Life from Model Lake : 2.495E+004  hours   (1040 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.0396          0.754        1000       
   Water     8.94            360          1000       
   Soil      40.5            720          1000       
   Sediment  50.6            3.24e+003    0          
     Persistence Time: 880 hr

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