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)-2,3-Dihydro-3-(phenylmethylene)-4H-1-benzopyran-4-one
(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]
(E)-3-BENZYLIDENECHROMAN-4-ONE
24513-66-4 [RN]
30779-90-9 [RN]
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
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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, version: 14.00

    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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