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Search term: aklavinone (Found by approved synonym)

ChemSpider 2D Image | Aklavinone | C22H20O8

Aklavinone

  • Molecular FormulaC22H20O8
  • Average mass412.389 Da
  • Monoisotopic mass412.115814 Da
  • ChemSpider ID140482
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2R,4S)-2-Éthyl-2,4,5,7-tétrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7-tetrahydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)- [ACD/Index Name]
Aklavinone
Methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenecarboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracencarboxylat [German] [ACD/IUPAC Name]
16234-96-1 [RN]
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7-tetrahydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)- (8CI)
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7-tetrahydroxy-6,11-dioxo-, methyl ester, (1R,2R,4S)- (8CI,9CI)
1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,4,5,7-tetrahydroxy-6,11-dioxo-, methyl ester, [1R-(1α,2β,4β)]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12424 [DBID]
CCRIS 7635 [DBID]
NSC 114780 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 663.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 235.0±25.0 °C
Index of Refraction: 1.684
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 175.30
ACD/KOC (pH 5.5): 1342.09
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 5.29
ACD/KOC (pH 7.4): 40.48
Polar Surface Area: 141 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 78.4±3.0 dyne/cm
Molar Volume: 270.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-017  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.585
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.115E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -16.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0001
   Biowin2 (Non-Linear Model)     :   0.8924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5050
   Biowin6 (MITI Non-Linear Model):   0.2357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4990
 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):  1.37E-012 Pa (1.03E-014 mm Hg)
  Log Koa (Koawin est  ): 20.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+006 
       Octanol/air (Koa) model:  9.04E+007 
   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 =  68.8617 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.864 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    :  20.32
      Log Koc:  1.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.266 (BCF = 18.44)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.1E+015  hours   (1.708E+014 days)
    Half-Life from Model Lake : 4.473E+016  hours   (1.864E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00034         3.73         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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