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

Dibutyl 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 ID2374797

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 dibutyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis-, dibutyl ester [ACD/Index Name]
Dibutyl 2,2'-[(6-oxo-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Dibutyl-2,2'-[(6-oxo-6H-benzo[c]chromen-1,3-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
(3-Butoxycarbonylmethoxy-6-oxo-6H-benzo[c]chromen-1-yloxy)-acetic acid butyl ester
304872-66-0 [RN]
butyl 2-[1-(2-butoxy-2-oxoethoxy)-6-oxobenzo[c]chromen-3-yl]oxyacetate
BUTYL 2-[3-(2-BUTOXY-2-OXOETHOXY)-6-OXOBENZO[C]ISOCHROMEN-1-YL]OXYACETATE
butyl 2-{3-[(butoxycarbonyl)methoxy]-6-oxobenzo[c]chromenyloxy}acetate

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

BAS 00872386 [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: 596.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 255.5±30.2 °C
    Index of Refraction: 1.549
    Molar Refractivity: 118.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 5.64
    ACD/BCF (pH 5.5): 11320.93
    ACD/KOC (pH 5.5): 27756.07
    ACD/LogD (pH 7.4): 5.64
    ACD/BCF (pH 7.4): 11320.93
    ACD/KOC (pH 7.4): 27756.07
    Polar Surface Area: 97 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 373.6±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-012  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  0.02852
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5334
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0914  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5684  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2212
   Biowin6 (MITI Non-Linear Model):   0.9714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5484
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.49E-008 Pa (4.87E-010 mm Hg)
  Log Koa (Koawin est  ): 13.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.2 
       Octanol/air (Koa) model:  3.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4898 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.745E+005
      Log Koc:  5.242 

 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 = 2.516 (BCF = 328.2)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.148E+007  hours   (2.145E+006 days)
    Half-Life from Model Lake : 5.616E+008  hours   (2.34E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.109           1.35         1000       
   Water     22              360          1000       
   Soil      73.7            720          1000       
   Sediment  4.16            3.24e+003    0          
     Persistence Time: 516 hr

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