ChemSpider 2D Image | Methyl {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetate | C26H28O7

Methyl {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC26H28O7
  • Average mass452.496 Da
  • Monoisotopic mass452.183502 Da
  • ChemSpider ID852767

More details:

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

{[3-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-6-éthyl-4-oxo-2-propyl-4H-chromén-7-yl]oxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-1-benzopyran-7-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Methyl-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
180077-42-3 [RN]
AC1LK2O0
AGN-PC-0JYYD6
CCG-15923
HMS592E01
methyl 2-((3-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl)oxy)acetate
More...

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

ChemDiv1_001849 [DBID]
EU-0003252 [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: 596.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 255.7±30.2 °C
    Index of Refraction: 1.564
    Molar Refractivity: 120.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2177.59
    ACD/KOC (pH 5.5): 8529.43
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2177.59
    ACD/KOC (pH 7.4): 8529.43
    Polar Surface Area: 80 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 371.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-012  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  0.103
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46702 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 :   1.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3369
   Biowin2 (Non-Linear Model)     :   0.1714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1085  (months      )
   Biowin4 (Primary Survey Model) :   3.4678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4088
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5964
 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):  1.27E-007 Pa (9.49E-010 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 457.8477 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.820 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.874998 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.449 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  370.4
      Log Koc:  2.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.197 (BCF = 157.4)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.503E+007  hours   (3.126E+006 days)
    Half-Life from Model Lake : 8.185E+008  hours   (3.41E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00734         0.344        1000       
   Water     9.7             1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  21.3            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement