ChemSpider 2D Image | 7-Benzyloxy-3-phenyl-4H-chromen-4-one | C22H16O3

7-Benzyloxy-3-phenyl-4H-chromen-4-one

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID490321

More details:

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

4H-1-Benzopyran-4-one, 3-phenyl-7-(phenylmethoxy)- [ACD/Index Name]
7-(Benzyloxy)-3-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-(Benzyloxy)-3-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
7-(Benzyloxy)-3-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Benzyloxy-3-phenyl-4H-chromen-4-one
3-phenyl-7-(phenylmethoxy)chromen-4-one
3-phenyl-7-phenylmethoxychromen-4-one
4253-05-8 [RN]
7-(Benzyloxy)isoflavone
7-Benzyloxy-3-phenyl-chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12447103 [DBID]
ZINC00101462 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 258.7±16.5 °C
Index of Refraction: 1.642
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4943.76
ACD/KOC (pH 5.5): 15339.07
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4943.76
ACD/KOC (pH 7.4): 15339.07
Polar Surface Area: 36 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 264.0±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-009  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  0.2502
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.595E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1180
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3008
   Biowin6 (MITI Non-Linear Model):   0.1182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0849
 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):  2.39E-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 13.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  6.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.1124 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.313E+004
      Log Koc:  4.635 

 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 = 2.539 (BCF = 345.6)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.168E+006  hours   (2.57E+005 days)
    Half-Life from Model Lake : 6.729E+007  hours   (2.804E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00515         0.768        1000       
   Water     7.13            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  30.7            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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