ChemSpider 2D Image | 8-Methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl pivalate | C24H20O7

8-Methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl pivalate

  • Molecular FormulaC24H20O7
  • Average mass420.411 Da
  • Monoisotopic mass420.120911 Da
  • ChemSpider ID18403845

More details:

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

8-Methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl pivalate [ACD/IUPAC Name]
8-Methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-ylpivalat [German] [ACD/IUPAC Name]
Pivalate de 8-méthoxy-2,2'-dioxo-2H,2'H-3,4'-bichromén-7'-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 8-methoxy-2,2'-dioxo[3,4'-bi-2H-1-benzopyran]-7'-yl ester [ACD/Index Name]
2,2-Dimethyl-propionic acid 8-methoxy-2,2'-dioxo-2H,2'H-[3,4']bichromenyl-7'-yl ester
4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl 2,2-dimethylpropanoate
896034-37-0 [RN]
8-methoxy-2,2'-dioxo-2H,2'H-[3,4'-bichromen]-7'-yl pivalate
8-methoxy-2,2'-dioxo-2H,2'H-[3,4'-bichromene]-7'-yl 2,2-dimethylpropanoate
8-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl 2,2-dimethylpropanoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 270.1±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1029.21
ACD/KOC (pH 5.5): 4988.29
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1029.21
ACD/KOC (pH 7.4): 4988.29
Polar Surface Area: 88 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 315.0±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.3176
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.395E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0179
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8188
   Biowin6 (MITI Non-Linear Model):   0.5755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1575
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 14.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  121 
   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 =  49.9811 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 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    :  1.451E+005
      Log Koc:  5.162 

 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 = 2.778 (BCF = 599.4)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.276E+008  hours   (3.032E+007 days)
    Half-Life from Model Lake : 7.937E+009  hours   (3.307E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00832         0.225        1000       
   Water     14.7            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  11.6            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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