ChemSpider 2D Image | Dimethyl 5,6,7,8-tetramethyl-1-oxo-1,4-dihydro-3H-isochromene-3,3-dicarboxylate | C17H20O6

Dimethyl 5,6,7,8-tetramethyl-1-oxo-1,4-dihydro-3H-isochromene-3,3-dicarboxylate

  • Molecular FormulaC17H20O6
  • Average mass320.337 Da
  • Monoisotopic mass320.125977 Da
  • ChemSpider ID2033798

More details:






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

3H-2-Benzopyran-3,3-dicarboxylic acid, 1,4-dihydro-5,6,7,8-tetramethyl-1-oxo-, dimethyl ester [ACD/Index Name]
5,6,7,8-Tétraméthyl-1-oxo-1,4-dihydro-3H-isochromène-3,3-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5,6,7,8-tetramethyl-1-oxo-1,4-dihydro-3H-isochromene-3,3-dicarboxylate [ACD/IUPAC Name]
Dimethyl-5,6,7,8-tetramethyl-1-oxo-1,4-dihydro-3H-isochromen-3,3-dicarboxylat [German] [ACD/IUPAC Name]
681477-79-2 [RN]
AC1MBLPZ
AGN-PC-0KKIWL
AKOS004907480
dimethyl 5,6,7,8-tetramethyl-1-oxo-1,4-dihydro-3H-isochromene-3,3-dicarboxylate (en)
dimethyl 5,6,7,8-tetramethyl-1-oxo-4H-isochromene-3,3-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03847787 [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: 483.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 213.8±28.8 °C
Index of Refraction: 1.531
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 326.84
ACD/KOC (pH 5.5): 2194.64
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 326.84
ACD/KOC (pH 7.4): 2194.64
Polar Surface Area: 79 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 262.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-006 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):  89.14
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2070
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9689
   Biowin6 (MITI Non-Linear Model):   0.8964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7506
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 9.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.00136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.0982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3615 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4994
      Log Koc:  3.698 

 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 = 1.121 (BCF = 13.21)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+006  hours   (4.323E+004 days)
    Half-Life from Model Lake : 1.132E+007  hours   (4.716E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0105          5.42         1000       
   Water     17.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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