ChemSpider 2D Image | 7-Hydroxy-2-methyl-3-phenoxy-chromen-4-one | C16H12O4

7-Hydroxy-2-methyl-3-phenoxy-chromen-4-one

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID4470306

More details:






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

4H-1-Benzopyran-4-one, 7-hydroxy-2-methyl-3-phenoxy- [ACD/Index Name]
7-Hydroxy-2-methyl-3-phenoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-2-méthyl-3-phénoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxy-2-methyl-3-phenoxy-chromen-4-one
2-Methyl-3-phenoxy-7-hydroxychromone
7-hydroxy-2-methyl-3-phenoxy-4h-1-benzopyran-4-on
7-Hydroxy-2-methyl-3-phenoxy-4H-1-benzopyran-4-one
7-hydroxy-2-methyl-3-phenoxychromen-4-one
7-hydroxy-2-methyl-3-phenoxy-chromone
More...

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

BAS 00480313 [DBID]
BRN 5343199 [DBID]
MLS000104599 [DBID]
SMR000054532 [DBID]
ZINC02968141 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 432.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 163.1±22.2 °C
Index of Refraction: 1.643
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 217.24
ACD/KOC (pH 5.5): 1609.26
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 37.72
ACD/KOC (pH 7.4): 279.40
Polar Surface Area: 56 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 201.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 6.09E-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):  157.3
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.25 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 :   3.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.219E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1344
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5526
   Biowin6 (MITI Non-Linear Model):   0.4326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2561
 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):  8.12E-005 Pa (6.09E-007 mm Hg)
  Log Koa (Koawin est  ): 11.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  0.242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.747 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.7760 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1658
      Log Koc:  3.219 

 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 = 0.854 (BCF = 7.141)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.997E+007  hours   (1.249E+006 days)
    Half-Life from Model Lake : 3.269E+008  hours   (1.362E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.000642        0.509        1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.369           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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