ChemSpider 2D Image | 3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl 2-methylbenzoate | C28H24O6

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl 2-methylbenzoate

  • Molecular FormulaC28H24O6
  • Average mass456.487 Da
  • Monoisotopic mass456.157288 Da
  • ChemSpider ID1306713

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

2-Méthylbenzoate de 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromén-7-yle [French] [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl 2-methylbenzoate [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl-2-methylbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] 2-methylbenzoate
2-Methyl-benzoic acid 3-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl ester
3-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-4-oxo-6-propylchromen-7-yl 2-methylbenzoate
610760-53-7 [RN]
AC1LUJUI
AKOS002164361
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41500308 [DBID]
ZINC01895555 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 666.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 285.7±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 125.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.68
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 14151.68
    ACD/KOC (pH 5.5): 32563.86
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 14151.68
    ACD/KOC (pH 7.4): 32563.86
    Polar Surface Area: 71 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 357.2±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-013  (Modified Grain method)
    Subcooled liquid VP: 2.06E-010 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):  0.04025
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2578
   Biowin2 (Non-Linear Model)     :   0.0355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0829  (months      )
   Biowin4 (Primary Survey Model) :   3.3164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1628
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3743
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 14.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  75.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.2343 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.230 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.060000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.539 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2991
      Log Koc:  3.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.229E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.598  days   
  Kb Half-Life at pH 7:      35.982  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.542 (BCF = 348.3)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.917E+007  hours   (3.299E+006 days)
    Half-Life from Model Lake : 8.637E+008  hours   (3.599E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0122          0.709        1000       
   Water     6.68            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  38.5            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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