ChemSpider 2D Image | Tetramethyl 1,4,5,8-tetrahydro-2,3,6,7-anthracenetetracarboxylate | C22H22O8

Tetramethyl 1,4,5,8-tetrahydro-2,3,6,7-anthracenetetracarboxylate

  • Molecular FormulaC22H22O8
  • Average mass414.405 Da
  • Monoisotopic mass414.131470 Da
  • ChemSpider ID2033980

More details:

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

1,4,5,8-Tétrahydro-2,3,6,7-anthracènetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
2,3,6,7-Anthracenetetracarboxylic acid, 1,4,5,8-tetrahydro-, tetramethyl ester [ACD/Index Name]
Tetramethyl 1,4,5,8-tetrahydro-2,3,6,7-anthracenetetracarboxylate [ACD/IUPAC Name]
Tetramethyl-1,4,5,8-tetrahydro-2,3,6,7-anthracentetracarboxylat [German] [ACD/IUPAC Name]
445042-69-3 [RN]
AC1MBM55
AGN-PC-0KKJ0Z
AKOS004907674
MFCD01845989
tetramethyl 1,4,5,8-tetrahydroanthracene-2,3,6,7-tetracarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03848015 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 229.6±30.2 °C
Index of Refraction: 1.573
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1032.41
ACD/KOC (pH 5.5): 4999.39
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1032.41
ACD/KOC (pH 7.4): 4999.39
Polar Surface Area: 105 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 312.1±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-007 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):  0.02166
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4657
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6495
   Biowin6 (MITI Non-Linear Model):   0.5415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5272
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 18.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  2.72E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4512 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.827E+005
      Log Koc:  5.451 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.281E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.714  years  
  Kb Half-Life at pH 7:      17.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.863 (BCF = 7295)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.34E+010  hours   (2.642E+009 days)
    Half-Life from Model Lake : 6.916E+011  hours   (2.882E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       6.82e-007       0.264        1000       
   Water     3.5             900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  46.6            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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