ChemSpider 2D Image | MFCD01540195 | C19H20O8

MFCD01540195

  • Molecular FormulaC19H20O8
  • Average mass376.357 Da
  • Monoisotopic mass376.115814 Da
  • ChemSpider ID852723

More details:

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

2,2'-[(6-Oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromène-1,3-diyl)bis(oxy)]diacétate de diméthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-[(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]diacetate [ACD/IUPAC Name]
Dimethyl-2,2'-[(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1,3-diyl)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
METHYL {[1-(2-METHOXY-2-OXOETHOXY)-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-3-YL]OXY}ACETATE
MFCD01540195
(3-Methoxycarbonylmethoxy-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yloxy)-acetic acid methyl ester
307551-04-8 [RN]
KQIAEQFFUDUWQQ-UHFFFAOYSA-N
METHYL ([1-(2-METHOXY-2-OXOETHOXY)-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-3-YL]OXY)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12889015 [DBID]
BAS 00872564 [DBID]
ZINC00630322 [DBID]

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

    Density: 1.4±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: 245.0±30.2 °C
    Index of Refraction: 1.570
    Molar Refractivity: 91.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.84
    ACD/KOC (pH 5.5): 546.33
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.84
    ACD/KOC (pH 7.4): 546.33
    Polar Surface Area: 97 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 54.8±5.0 dyne/cm
    Molar Volume: 278.4±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-009  (Modified Grain method)
    Subcooled liquid VP: 9.69E-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):  39.88
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3547
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6718  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1459  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2091
   Biowin6 (MITI Non-Linear Model):   0.9765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9296
 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):  1.29E-005 Pa (9.69E-008 mm Hg)
  Log Koa (Koawin est  ): 11.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.0913 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.135 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2948
      Log Koc:  3.470 

 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 = 1.131 (BCF = 13.52)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.605E+007  hours   (3.585E+006 days)
    Half-Life from Model Lake : 9.387E+008  hours   (3.911E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000666        0.025        1000       
   Water     20.9            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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