ChemSpider 2D Image | MFCD01543460 | C27H30O8

MFCD01543460

  • Molecular FormulaC27H30O8
  • Average mass482.522 Da
  • Monoisotopic mass482.194061 Da
  • ChemSpider ID2374802

More details:

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

2,2'-[(2-Oxo-4-phényl-2H-chromène-5,7-diyl)bis(oxy)]diacétate de dibutyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(2-oxo-4-phenyl-2H-1-benzopyran-5,7-diyl)bis(oxy)]bis-, dibutyl ester [ACD/Index Name]
Dibutyl 2,2'-[(2-oxo-4-phenyl-2H-chromene-5,7-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Dibutyl-2,2'-[(2-oxo-4-phenyl-2H-chromen-5,7-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
MFCD01543460
(5-BUTOXYCARBONYLMETHOXY-2-OXO-4-PH-2H-CHROMEN-7-YLOXY)-ACETIC ACID BUTYL ESTER
(7-Butoxycarbonylmethoxy-2-oxo-4-phenyl-2H-chromen-5-yloxy)-acetic acid butyl ester
307547-65-5 [RN]
AC1MJZML
AGN-PC-0KPIQ7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00872440 [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: 626.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 266.2±31.5 °C
    Index of Refraction: 1.551
    Molar Refractivity: 127.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3111.77
    ACD/KOC (pH 5.5): 11012.61
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3111.77
    ACD/KOC (pH 7.4): 11012.61
    Polar Surface Area: 97 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 399.3±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.09626
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.849E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6491
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0559  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5357  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1581
   Biowin6 (MITI Non-Linear Model):   0.9490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5976
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 14.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  163 
   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 = 243.0819 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 =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  5.816E+005
      Log Koc:  5.765 

 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 = 2.891 (BCF = 778.8)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.61E+008  hours   (3.171E+007 days)
    Half-Life from Model Lake : 8.302E+009  hours   (3.459E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0369          0.537        1000       
   Water     19.4            360          1000       
   Soil      70              720          1000       
   Sediment  10.6            3.24e+003    0          
     Persistence Time: 573 hr

    Click to predict properties on the Chemicalize site


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