ChemSpider 2D Image | MFCD01238122 | C22H28O8

MFCD01238122

  • Molecular FormulaC22H28O8
  • Average mass420.453 Da
  • Monoisotopic mass420.178406 Da
  • ChemSpider ID2374814

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

2,2'-[(4-Méthyl-2-oxo-2H-chromène-5,7-diyl)bis(oxy)]diacétate de dibutyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(4-methyl-2-oxo-2H-1-benzopyran-5,7-diyl)bis(oxy)]bis-, dibutyl ester [ACD/Index Name]
butyl {[5-(2-butoxy-2-oxoethoxy)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
Dibutyl 2,2'-[(4-methyl-2-oxo-2H-chromene-5,7-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Dibutyl-2,2'-[(4-methyl-2-oxo-2H-chromen-5,7-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
MFCD01238122
(7-BUTOXYCARBONYLMETHOXY-4-ME-2-OXO-2H-CHROMEN-5-YLOXY)-ACETIC ACID BUTYL ESTER
(7-Butoxycarbonylmethoxy-4-methyl-2-oxo-2H-chromen-5-yloxy)-acetic acid butyl ester
303016-31-1 [RN]
butyl 2-[5-(2-butoxy-2-oxoethoxy)-4-methyl-2-oxochromen-7-yl]oxyacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04746067 [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: 556.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 240.2±30.2 °C
    Index of Refraction: 1.519
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 441.32
    ACD/KOC (pH 5.5): 2720.95
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 441.32
    ACD/KOC (pH 7.4): 2720.95
    Polar Surface Area: 97 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 355.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.5364
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.888E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -8.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5506
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1711  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6204  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3021
   Biowin6 (MITI Non-Linear Model):   0.9842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7770
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  1.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.2179 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.494E+004
      Log Koc:  4.397 

 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 = 2.572 (BCF = 373.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.025E+007  hours   (8.435E+005 days)
    Half-Life from Model Lake : 2.209E+008  hours   (9.202E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.033           0.693        1000       
   Water     19.1            360          1000       
   Soil      76.6            720          1000       
   Sediment  4.21            3.24e+003    0          
     Persistence Time: 610 hr

    Click to predict properties on the Chemicalize site


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