ChemSpider 2D Image | 8-Methoxy-7'-(2-oxopropoxy)-2H,2'H-3,4'-bichromene-2,2'-dione | C22H16O7

8-Methoxy-7'-(2-oxopropoxy)-2H,2'H-3,4'-bichromene-2,2'-dione

  • Molecular FormulaC22H16O7
  • Average mass392.358 Da
  • Monoisotopic mass392.089600 Da
  • ChemSpider ID1413439

More details:

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

[3,4'-Bi-2H-1-benzopyran]-2,2'-dione, 8-methoxy-7'-(2-oxopropoxy)- [ACD/Index Name]
8-Methoxy-7'-(2-oxopropoxy)-2H,2'H-3,4'-bichromen-2,2'-dion [German] [ACD/IUPAC Name]
8-Methoxy-7'-(2-oxopropoxy)-2H,2'H-3,4'-bichromene-2,2'-dione [ACD/IUPAC Name]
8-Méthoxy-7'-(2-oxopropoxy)-2H,2'H-3,4'-bichromène-2,2'-dione [French] [ACD/IUPAC Name]
859113-61-4 [RN]
8-methoxy-3-[2-oxo-7-(2-oxopropoxy)chromen-4-yl]chromen-2-one
8-Methoxy-7'-(2-oxo-propoxy)-[3,4']bichromenyl-2,2'-dione
8-methoxy-7'-(2-oxopropoxy)-2H,2'H-[3,4'-bichromene]-2,2'-dione

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

ZINC02160333 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 644.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 282.0±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.30
    ACD/KOC (pH 5.5): 591.16
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.30
    ACD/KOC (pH 7.4): 591.16
    Polar Surface Area: 88 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 282.0±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  31
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5821 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1798
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8716  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8524
   Biowin6 (MITI Non-Linear Model):   0.6934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2911
 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):  2.4E-008 Pa (1.8E-010 mm Hg)
  Log Koa (Koawin est  ): 14.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  125 
       Octanol/air (Koa) model:  89.3 
   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 =  72.7551 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   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    :  781.1
      Log Koc:  2.893 

 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 = 1.141 (BCF = 13.84)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.029E+010  hours   (2.929E+009 days)
    Half-Life from Model Lake : 7.668E+011  hours   (3.195E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00107         0.221        1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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