ChemSpider 2D Image | MFCD02115176 | C20H18O3

MFCD02115176

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID1501140
  • Double-bond stereo - Double-bond stereo


More details:






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

2H-1-Benzopyran-2-one, 3,4-dimethyl-7-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]
3,4-Dimethyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,4-Dimethyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one [ACD/IUPAC Name]
3,4-Diméthyl-7-{[(2E)-3-phényl-2-propén-1-yl]oxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD02115176
3,4-Dimethyl-7-(3-phenyl-allyloxy)-chromen-2-one
3,4-dimethyl-7-[(3-phenyl-2-propen-1-yl)oxy]-2H-chromen-2-one
3,4-dimethyl-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
3,4-dimethyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one
7-(3-phenylprop-2-en-1-yloxy)-3,4-dimethyl-2H-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02356842 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 498.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 215.5±23.3 °C
    Index of Refraction: 1.613
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 811.79
    ACD/KOC (pH 5.5): 4209.02
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 811.79
    ACD/KOC (pH 7.4): 4209.02
    Polar Surface Area: 36 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 262.4±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) =  5.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  453.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  177.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
        Subcooled liquid VP: 3.92E-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):  0.439
           log Kow used: 5.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.1058 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Methacrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.94E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.274E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.16  (KowWin est)
      Log Kaw used:  -5.615  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.775
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0359
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6262  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7167  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4680
       Biowin6 (MITI Non-Linear Model):   0.2567
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3605
     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):  5.23E-005 Pa (3.92E-007 mm Hg)
      Log Koa (Koawin est  ): 10.775
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0574 
           Octanol/air (Koa) model:  0.0146 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.675 
           Mackay model           :  0.821 
           Octanol/air (Koa) model:  0.539 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 123.5532 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 131.1532 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.039 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.979 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    95.549995 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =   102.375000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     0.288 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     0.269 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.971E+004
          Log Koc:  4.599 
    
     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 = 3.276 (BCF = 1887)
           log Kow used: 5.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.725E+004  hours   (718.9 days)
        Half-Life from Model Lake : 1.884E+005  hours   (7849 days)
    
     Removal In Wastewater Treatment:
        Total removal:              82.17  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    81.46  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       0.00776         0.253        1000       
       Water     10.3            900          1000       
       Soil      56.7            1.8e+003     1000       
       Sediment  33              8.1e+003     0          
         Persistence Time: 1.54e+003 hr
    
    
    
    
                        

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