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ChemSpider 2D Image | 7,8-Dihydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one | C16H12O5

7,8-Dihydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID4552746

More details:

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

2H-1-Benzopyran-2-one, 7,8-dihydroxy-4-(4-methoxyphenyl)- [ACD/Index Name]
370582-94-8 [RN]
7,8-Dihydroxy-4-(4-methoxyphenyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7,8-Dihydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one [ACD/IUPAC Name]
7,8-Dihydroxy-4-(4-méthoxyphényl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one
7,8-Dihydroxy-4-(4-methoxy-phenyl)-chromen-2-one
AC1NU2GL
AGN-PC-0LQNI6
CHEMBL1319645
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00486047 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 521.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 199.5±23.6 °C
    Index of Refraction: 1.669
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.29
    ACD/KOC (pH 5.5): 756.56
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 33.18
    ACD/KOC (pH 7.4): 337.93
    Polar Surface Area: 76 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 200.1±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-011  (Modified Grain method)
    Subcooled liquid VP: 3.2E-009 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):  2500
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2345.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.688E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -14.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1499
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7658  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8231  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5898
   Biowin6 (MITI Non-Linear Model):   0.4585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6217
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.27E-007 Pa (3.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9882 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.096E+004
      Log Koc:  4.040 

 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 = 0.528 (BCF = 3.375)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.961E+012  hours   (2.067E+011 days)
    Half-Life from Model Lake : 5.411E+013  hours   (2.255E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.51e-006       0.83         1000       
   Water     27.8            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 663 hr

    Click to predict properties on the Chemicalize site


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