ChemSpider 2D Image | 5-Hydroxy-2-[(E)-2-phenylvinyl]-4H-chromen-4-one | C17H12O3

5-Hydroxy-2-[(E)-2-phenylvinyl]-4H-chromen-4-one

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID4978967
  • Double-bond stereo - Double-bond stereo


More details:






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

4H-1-Benzopyran-4-one, 5-hydroxy-2-[(E)-2-phenylethenyl]- [ACD/Index Name]
5-hydroxy-2-[(E)-2-phenylethenyl]-4H-chromen-4-one
5-Hydroxy-2-[(E)-2-phenylvinyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-2-[(E)-2-phenylvinyl]-4H-chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-2-[(E)-2-phénylvinyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
(E)-5-Hydroxy-2-styryl-4H-chromen-4-one
158264-61-0 [RN]
4H-1-BENZOPYRAN-4-ONE, 5-HYDROXY-2-[(1E)-2-PHENYLETHENYL]-
5-hydroxy-2-styryl-4H-chromen-4-one
5-hydroxy-2-styrylchromone

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

AIDS154800 [DBID]
AIDS-154800 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 453.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 171.4±22.2 °C
Index of Refraction: 1.760
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 654.13
ACD/KOC (pH 5.5): 3554.38
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 133.87
ACD/KOC (pH 7.4): 727.40
Polar Surface Area: 47 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 191.6±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 4.73E-007 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):  9.322
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.006E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -6.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0044
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3874
   Biowin6 (MITI Non-Linear Model):   0.1958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0629
 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):  6.31E-005 Pa (4.73E-007 mm Hg)
  Log Koa (Koawin est  ): 11.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  0.0373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.6400 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.882 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8129
      Log Koc:  3.910 

 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 = 1.981 (BCF = 95.61)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+005  hours   (6643 days)
    Half-Life from Model Lake : 1.739E+006  hours   (7.247E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0126          0.356        1000       
   Water     14.3            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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