ChemSpider 2D Image | Methyl 3-[(2Z)-2-ethyl-2-buten-1-yl]-1,6,8-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate | C22H20O7

Methyl 3-[(2Z)-2-ethyl-2-buten-1-yl]-1,6,8-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID4947935

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Anthracenecarboxylic acid, 3-[(2Z)-2-ethyl-2-buten-1-yl]-9,10-dihydro-1,6,8-trihydroxy-9,10-dioxo-, methyl ester [ACD/Index Name]
3-[(2Z)-2-Éthyl-2-butén-1-yl]-1,6,8-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(2Z)-2-ethyl-2-buten-1-yl]-1,6,8-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylate [ACD/IUPAC Name]
Methyl-3-[(2Z)-2-ethyl-2-buten-1-yl]-1,6,8-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracencarboxylat [German] [ACD/IUPAC Name]
127172-90-1 [RN]
K 259-3
K-259-3
METHYL 3-[(2Z)-2-ETHYLBUT-2-EN-1-YL]-1,6,8-TRIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE
METHYL 3-[(2Z)-2-ETHYLBUT-2-EN-1-YL]-1,6,8-TRIHYDROXY-9,10-DIOXOANTHRACENE-2-CARBOXYLATE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 233.0±25.0 °C
Index of Refraction: 1.652
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.94
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 10968.69
ACD/KOC (pH 5.5): 24179.41
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 54.89
ACD/KOC (pH 7.4): 121.00
Polar Surface Area: 121 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 284.5±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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-015  (Modified Grain method)
    Subcooled liquid VP: 1.44E-012 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):  0.0004624
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.279E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -14.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1488
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3305
   Biowin6 (MITI Non-Linear Model):   0.0699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2280
 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):  1.92E-010 Pa (1.44E-012 mm Hg)
  Log Koa (Koawin est  ): 21.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+004 
       Octanol/air (Koa) model:  8.51E+008 
   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 = 289.7089 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.582 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  1.338E+004
      Log Koc:  4.126 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.913E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.193  days   
  Kb Half-Life at pH 7:      41.926  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.432 (BCF = 2705)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.738E+012  hours   (2.808E+011 days)
    Half-Life from Model Lake : 7.351E+013  hours   (3.063E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000556        0.371        1000       
   Water     1.7             900          1000       
   Soil      39.4            1.8e+003     1000       
   Sediment  58.9            8.1e+003     0          
     Persistence Time: 3.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement