ChemSpider 2D Image | 3-benzylidenechroman-4-one | C16H12O2

3-benzylidenechroman-4-one

  • Molecular FormulaC16H12O2
  • Average mass236.265 Da
  • Monoisotopic mass236.083725 Da
  • ChemSpider ID4895697
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Benzyliden-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(3E)-3-Benzylidene-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(3E)-3-Benzylidène-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-benzylidenechroman-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-3-(phenylmethylene)-, (3E)- [ACD/Index Name]
(3E)-3-(PHENYLMETHYLIDENE)-2H-1-BENZOPYRAN-4-ONE
(3E)-3-(phenylmethylidene)-3,4-dihydro-2H-1-benzopyran-4-one
(E)-2,3-Dihydro-3-(phenylmethylene)-4H-1-benzopyran-4-one
(E)-3-Benzylidene-4-chromanone
(E)-3-benzylidene-chroman-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS188298 [DBID]
AIDS-188298 [DBID]
ZINC00084787 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 413.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 195.6±22.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 458.36
    ACD/KOC (pH 5.5): 2795.71
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 458.36
    ACD/KOC (pH 7.4): 2795.71
    Polar Surface Area: 26 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 191.6±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) =  4.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  372.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  124.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.93E-006  (Modified Grain method)
        Subcooled liquid VP: 3.84E-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):  10.82
           log Kow used: 4.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.6379 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 :   7.13E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.129E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.00  (KowWin est)
      Log Kaw used:  -6.535  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.535
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9019
       Biowin2 (Non-Linear Model)     :   0.9626
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6184  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5666  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4221
       Biowin6 (MITI Non-Linear Model):   0.3116
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2120
     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):  0.00512 Pa (3.84E-005 mm Hg)
      Log Koa (Koawin est  ): 10.535
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000586 
           Octanol/air (Koa) model:  0.00841 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0207 
           Mackay model           :  0.0448 
           Octanol/air (Koa) model:  0.402 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.5484 E-12 cm3/molecule-sec
          Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.230 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2721
          Log Koc:  3.435 
    
     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 = 1.539 (BCF = 34.62)
           log Kow used: 4.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.262E+005  hours   (5259 days)
        Half-Life from Model Lake : 1.377E+006  hours   (5.738E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              30.06  percent
        Total biodegradation:        0.32  percent
        Total sludge adsorption:    29.74  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       0.0278          1.39         1000       
       Water     13.8            900          1000       
       Soil      82.9            1.8e+003     1000       
       Sediment  3.26            8.1e+003     0          
         Persistence Time: 1.41e+003 hr
    
    
    
    
                        

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