ChemSpider 2D Image | 5-methoxy-2-phenylchroman-4-one | C16H14O3

5-methoxy-2-phenylchroman-4-one

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID130302

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

4H-1-Benzopyran-4-one, 2,3-dihydro-5-methoxy-2-phenyl- [ACD/Index Name]
5-Methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5-Méthoxy-2-phényl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
5-methoxy-2-phenylchroman-4-one
123931-32-8 [RN]
5 - Methoxyflavanone
55947-36-9 [RN]
5-METHOXY-2-PHENYL-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M7922_SIGMA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 436.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 209.4±15.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 71.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 232.09
    ACD/KOC (pH 5.5): 1717.70
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 232.09
    ACD/KOC (pH 7.4): 1717.70
    Polar Surface Area: 36 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 212.0±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) =  3.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  379.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  132.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.16E-006  (Modified Grain method)
        Subcooled liquid VP: 2.59E-005 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):  30.41
           log Kow used: 3.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.556 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.22E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.377E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.36  (KowWin est)
      Log Kaw used:  -7.302  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.662
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0252
       Biowin2 (Non-Linear Model)     :   0.9947
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6178  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5400
       Biowin6 (MITI Non-Linear Model):   0.5357
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0885
     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):  0.00345 Pa (2.59E-005 mm Hg)
      Log Koa (Koawin est  ): 10.662
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000869 
           Octanol/air (Koa) model:  0.0113 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0304 
           Mackay model           :  0.065 
           Octanol/air (Koa) model:  0.474 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 247.8438 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.518 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0477 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1072
          Log Koc:  3.030 
    
     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 = 1.045 (BCF = 11.09)
           log Kow used: 3.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.653E+005  hours   (3.189E+004 days)
        Half-Life from Model Lake : 8.349E+006  hours   (3.479E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.22  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.06  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       0.00784         1.04         1000       
       Water     13              900          1000       
       Soil      86.4            1.8e+003     1000       
       Sediment  0.675           8.1e+003     0          
         Persistence Time: 1.62e+003 hr
    
    
    
    
                        

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