ChemSpider 2D Image | 3-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2H-chromen-2-one | C18H12O5

3-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2H-chromen-2-one

  • Molecular FormulaC18H12O5
  • Average mass308.285 Da
  • Monoisotopic mass308.068481 Da
  • ChemSpider ID4804410

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-1-Benzopyran-2-one, 3-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
3-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2H-chromen-2-one [ACD/IUPAC Name]
3-[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
2H-1-BENZOPYRAN-2-ONE, 3-[3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL]-
3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]chromen-2-one
401615-56-3 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 597.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 225.0±23.6 °C
Index of Refraction: 1.718
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.70
ACD/KOC (pH 5.5): 855.81
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.92
ACD/KOC (pH 7.4): 838.43
Polar Surface Area: 84 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 212.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-012  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  1180
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.666E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -16.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0134
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4610
   Biowin6 (MITI Non-Linear Model):   0.2330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1111
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 18.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  5.15E+005 
   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 =  54.1263 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  56.7863 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.371 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.260 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 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    :  8667
      Log Koc:  3.938 

 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 = 0.696 (BCF = 4.971)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+015  hours   (5.696E+013 days)
    Half-Life from Model Lake : 1.491E+016  hours   (6.214E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       3.84e-008       3.07         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


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