ChemSpider 2D Image | 7'-Methoxy-2H,2'H-3,4'-bichromene-2,2'-dione | C19H12O5

7'-Methoxy-2H,2'H-3,4'-bichromene-2,2'-dione

  • Molecular FormulaC19H12O5
  • Average mass320.296 Da
  • Monoisotopic mass320.068481 Da
  • ChemSpider ID793933

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

[3,4'-Bi-2H-1-benzopyran]-2,2'-dione, 7'-methoxy- [ACD/Index Name]
7'-Methoxy-2H,2'H-3,4'-bichromen-2,2'-dion [German] [ACD/IUPAC Name]
7'-Methoxy-2H,2'H-3,4'-bichromene-2,2'-dione [ACD/IUPAC Name]
7'-Méthoxy-2H,2'H-3,4'-bichromène-2,2'-dione [French] [ACD/IUPAC Name]
3-(7-methoxy-2-oxochromen-4-yl)chromen-2-one
7'-Methoxy-[3,4']bichromenyl-2,2'-dione
7'-methoxy-2H,2'H-[3,4'-bichromene]-2,2'-dione
7-methoxy-4-(2-oxochromen-3-yl)chromen-2-one
855774-16-2 [RN]
AC1LIOK2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00490379 [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: 556.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 248.6±30.2 °C
    Index of Refraction: 1.661
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 284.64
    ACD/KOC (pH 5.5): 1987.90
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 284.64
    ACD/KOC (pH 7.4): 1987.90
    Polar Surface Area: 62 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 227.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  32.54
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -8.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0753
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7123
   Biowin6 (MITI Non-Linear Model):   0.6014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4632
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 11.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  0.078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4209 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.316 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3616
      Log Koc:  3.558 

 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 = 1.516 (BCF = 32.78)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.794E+007  hours   (7.476E+005 days)
    Half-Life from Model Lake : 1.957E+008  hours   (8.156E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00873         0.224        1000       
   Water     18.9            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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