ChemSpider 2D Image | 5-Hydroxy-7-methyl-4-phenyl-chromen-2-one | C16H12O3

5-Hydroxy-7-methyl-4-phenyl-chromen-2-one

  • Molecular FormulaC16H12O3
  • Average mass252.265 Da
  • Monoisotopic mass252.078644 Da
  • ChemSpider ID4663169

More details:

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

2H-1-Benzopyran-2-one, 5-hydroxy-7-methyl-4-phenyl- [ACD/Index Name]
52604-30-5 [RN]
5-Hydroxy-7-methyl-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
5-Hydroxy-7-methyl-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
5-Hydroxy-7-méthyl-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
5-Hydroxy-7-methyl-4-phenyl-chromen-2-one
MFCD01540097 [MDL number]
5-hydroxy-7-methyl-4-phenylchromen-2-one
AC1NWHWL
AC1Q2NZH
More...

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

BAS 00872229 [DBID]
IFLab1_001607 [DBID]
MLS000061955 [DBID]
SMR000070816 [DBID]
ZINC03892445 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 454.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 198.1±21.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 70.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 377.24
    ACD/KOC (pH 5.5): 2423.54
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 193.98
    ACD/KOC (pH 7.4): 1246.20
    Polar Surface Area: 47 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 194.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  589.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -8.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1002
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.3439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1935
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 11.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  0.0583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8848 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+004
      Log Koc:  4.179 

 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 = 1.257 (BCF = 18.08)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.605E+007  hours   (1.085E+006 days)
    Half-Life from Model Lake : 2.842E+008  hours   (1.184E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.00258         0.729        1000       
   Water     18.8            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 738 hr

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