ChemSpider 2D Image | Bis(2-methyl-2-propanyl) 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate | C25H28O8

Bis(2-methyl-2-propanyl) 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate

  • Molecular FormulaC25H28O8
  • Average mass456.485 Da
  • Monoisotopic mass456.178406 Da
  • ChemSpider ID852406

More details:

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

2,2'-[(6-Oxo-6H-benzo[c]chromène-1,3-diyl)bis(oxy)]diacétate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
Bis(2-methyl-2-propanyl) 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-2,2'-[(6-oxo-6H-benzo[c]chromen-1,3-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
(3-tert-Butoxycarbonylmethoxy-6-oxo-6H-benzo[c]chromen-1-yloxy)-acetic acid tert-butyl ester
405916-49-6 [RN]
di-tert-butyl 2,2'-((6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy))diacetate
di-tert-butyl 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate
tert-butyl 2-(3-{[(tert-butyl)oxycarbonyl]methoxy}-6-oxobenzo[c]chromenyloxy)acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 247.3±30.2 °C
Index of Refraction: 1.548
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9079.07
ACD/KOC (pH 5.5): 23700.41
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9079.07
ACD/KOC (pH 7.4): 23700.41
Polar Surface Area: 97 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 373.7±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-011  (Modified Grain method)
    Subcooled liquid VP: 6.09E-009 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):  1.94
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0098
   Biowin2 (Non-Linear Model)     :   0.1765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1694  (months      )
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6700
   Biowin6 (MITI Non-Linear Model):   0.2284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7855
 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):  8.12E-007 Pa (6.09E-009 mm Hg)
  Log Koa (Koawin est  ): 11.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  0.0256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.672 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.5142 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.662 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.475002 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.355 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2550
      Log Koc:  3.406 

 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 = 1.864 (BCF = 73.2)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.492E+006  hours   (1.038E+005 days)
    Half-Life from Model Lake : 2.718E+007  hours   (1.133E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00919         0.314        1000       
   Water     14.8            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.828           1.3e+004     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement