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ChemSpider 2D Image | Dimethyl 8-methoxy-5-(3,4,5-trimethoxyphenyl)-5,6-dihydronaphtho[2,3-d][1,3]dioxole-6,7-dicarboxylate | C25H26O10

Dimethyl 8-methoxy-5-(3,4,5-trimethoxyphenyl)-5,6-dihydronaphtho[2,3-d][1,3]dioxole-6,7-dicarboxylate

  • Molecular FormulaC25H26O10
  • Average mass486.468 Da
  • Monoisotopic mass486.152588 Da
  • ChemSpider ID319695

More details:






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

8-Méthoxy-5-(3,4,5-triméthoxyphényl)-5,6-dihydronaphto[2,3-d][1,3]dioxole-6,7-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 8-methoxy-5-(3,4,5-trimethoxyphenyl)-5,6-dihydronaphtho[2,3-d][1,3]dioxole-6,7-dicarboxylate [ACD/IUPAC Name]
Dimethyl-8-methoxy-5-(3,4,5-trimethoxyphenyl)-5,6-dihydronaphtho[2,3-d][1,3]dioxol-6,7-dicarboxylat [German] [ACD/IUPAC Name]
Naphtho[2,3-d]-1,3-dioxole-6,7-dicarboxylic acid, 5,6-dihydro-8-methoxy-5-(3,4,5-trimethoxyphenyl)-, dimethyl ester [ACD/Index Name]

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

NCI60_006401 [DBID]
NSC621965 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 591.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 253.4±30.2 °C
Index of Refraction: 1.592
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.43
ACD/KOC (pH 5.5): 2036.57
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.43
ACD/KOC (pH 7.4): 2036.57
Polar Surface Area: 108 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 358.0±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-011  (Modified Grain method)
    Subcooled liquid VP: 6.53E-009 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):  82.34
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2835 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7514
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0776  (months      )
   Biowin4 (Primary Survey Model) :   3.8228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7910
   Biowin6 (MITI Non-Linear Model):   0.3516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3563
 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):  8.71E-007 Pa (6.53E-009 mm Hg)
  Log Koa (Koawin est  ): 16.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  8.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.1173 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.721 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1289
      Log Koc:  3.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.104E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.441  years  
  Kb Half-Life at pH 7:     104.407  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.219 (BCF = 1.656)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+014  hours   (5.034E+012 days)
    Half-Life from Model Lake : 1.318E+015  hours   (5.491E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.17e-008       0.286        1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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