ChemSpider 2D Image | Methyl 2-ethyl-6,7,10,11-tetrahydroxy-5,12-dioxo-5,12-dihydro-1-tetracenecarboxylate | C22H16O8

Methyl 2-ethyl-6,7,10,11-tetrahydroxy-5,12-dioxo-5,12-dihydro-1-tetracenecarboxylate

  • Molecular FormulaC22H16O8
  • Average mass408.358 Da
  • Monoisotopic mass408.084503 Da
  • ChemSpider ID167740

More details:






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

1-Naphthacenecarboxylic acid, 2-ethyl-5,12-dihydro-6,7,10,11-tetrahydroxy-5,12-dioxo-, methyl ester [ACD/Index Name]
2-Éthyl-6,7,10,11-tétrahydroxy-5,12-dioxo-5,12-dihydro-1-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-ethyl-6,7,10,11-tetrahydroxy-5,12-dioxo-5,12-dihydro-1-tetracenecarboxylate [ACD/IUPAC Name]
Methyl-2-ethyl-6,7,10,11-tetrahydroxy-5,12-dioxo-5,12-dihydro-1-tetracencarboxylat [German] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 2-ethyl-6,11-dihydro-5,7,10,12-tetrahydroxy-6,11-dioxo-, methyl ester [ACD/Index Name]
477-53-2 [RN]
54410-63-8 [RN]
6,15-Dimethoxybenzo(rst)phenanthro(10,1,2-cde)pentaphene-9,18-dione
METHYL 2-ETHYL-6,7,10,11-TETRAHYDROXY-5,12-DIOXO-5,12-DIHYDROTETRACENE-1-CARBOXYLATE
METHYL 2-ETHYL-6,7,10,11-TETRAHYDROXY-5,12-DIOXOTETRACENE-1-CARBOXYLATE
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 772.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 277.3±26.4 °C
Index of Refraction: 1.754
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 477.59
ACD/KOC (pH 5.5): 1916.77
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 5.13
Polar Surface Area: 141 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 85.3±3.0 dyne/cm
Molar Volume: 257.6±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-017  (Modified Grain method)
    Subcooled liquid VP: 2.32E-014 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):  0.04082
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39032 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.528E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -19.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2589
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3114
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1156
 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):  3.09E-012 Pa (2.32E-014 mm Hg)
  Log Koa (Koawin est  ): 24.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+005 
       Octanol/air (Koa) model:  1.18E+012 
   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 = 202.4770 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.454E+004
      Log Koc:  4.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.769  days   
  Kb Half-Life at pH 7:       1.061  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.331 (BCF = 214.3)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+018  hours   (9.062E+016 days)
    Half-Life from Model Lake : 2.373E+019  hours   (9.886E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       2.52e-007       1.27         1000       
   Water     7.99            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  19.5            8.1e+003     0          
     Persistence Time: 2.27e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement