ChemSpider 2D Image | MFCD02056981 | C23H22O3

MFCD02056981

  • Molecular FormulaC23H22O3
  • Average mass346.419 Da
  • Monoisotopic mass346.156891 Da
  • ChemSpider ID1285267

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Methyl-3-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
4-Methyl-3-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
4-Méthyl-3-{[(2E)-3-phényl-2-propén-1-yl]oxy}-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-4-methyl-3-[[(2E)-3-phenyl-2-propen-1-yl]oxy]- [ACD/Index Name]
MFCD02056981
3-((2E)-3-phenylprop-2-enyloxy)-4-methyl-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
3-(CINNAMYLOXY)-4-METHYL-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-6-ONE
307550-21-6 [RN]
4-Methyl-3-(3-phenyl-allyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
4-methyl-3-[(E)-3-phenylprop-2-enoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01797624 [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: 562.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 245.7±24.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 101.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 12027.59
    ACD/KOC (pH 5.5): 28985.49
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 12027.59
    ACD/KOC (pH 7.4): 28985.49
    Polar Surface Area: 36 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 286.4±5.0 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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.64E-008 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):  0.03063
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.828E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -5.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0715
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4602
   Biowin6 (MITI Non-Linear Model):   0.2450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2368
 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):  4.85E-006 Pa (3.64E-008 mm Hg)
  Log Koa (Koawin est  ): 11.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.618 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7502 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 212.3503 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.627 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.604 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1071.524902 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =  1078.349976 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.026 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.026 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.848E+005
      Log Koc:  5.267 

 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 = 4.103 (BCF = 1.269e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.141E+004  hours   (892.1 days)
    Half-Life from Model Lake : 2.337E+005  hours   (9739 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.000454        0.0252       1000       
   Water     3.25            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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