ChemSpider 2D Image | MFCD00525549 | C16H12O5

MFCD00525549

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID4494735

More details:

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

137987-99-6 [RN]
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenoxy)- [ACD/Index Name]
7-Hydroxy-3-(4-methoxyphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-méthoxyphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-hydroxy-3-(4-methoxyphenoxy)chromen-4-one
7-Hydroxy-3-(4-methoxy-phenoxy)-chromen-4-one
MFCD00525549
7-Hydroxy-3-(4-methoxyphenoxy)-4H-1-benzopyran-4-one
AC1NSP81
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01912605 [DBID]
BIM-0009125.P001 [DBID]
BRN 5442381 [DBID]
CBMicro_009185 [DBID]
EU-0068648 [DBID]
ZINC00123077 [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: 465.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 176.0±22.2 °C
    Index of Refraction: 1.640
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.10
    ACD/KOC (pH 5.5): 506.54
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 8.15
    ACD/KOC (pH 7.4): 95.76
    Polar Surface Area: 65 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 207.0±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-009  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  318.9
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.071 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 :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.812E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1306
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6982
   Biowin6 (MITI Non-Linear Model):   0.6220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2379
 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):  3.65E-005 Pa (2.74E-007 mm Hg)
  Log Koa (Koawin est  ): 12.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0821 
       Octanol/air (Koa) model:  2.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.748 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3846 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3137
      Log Koc:  3.497 

 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 = 0.495 (BCF = 3.124)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.158E+008  hours   (3.399E+007 days)
    Half-Life from Model Lake :   8.9E+009  hours   (3.708E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       4.82e-005       0.943        1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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