ChemSpider 2D Image | Acetylshikonin | C18H18O6

Acetylshikonin

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID30089

More details:






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

1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-penten-1-yl acetate [ACD/IUPAC Name]
1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalinyl)-4-methyl-3-penten-1-yl-acetat [German] [ACD/IUPAC Name]
1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate
1,4-Naphthalenedione, 2-(1-(acetyloxy)-4-methyl-3-pentenyl)-5,8-dihydroxy-
1,4-Naphthalenedione, 2-[1-(acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy- [ACD/Index Name]
1,4-Naphthalenedione, 2-[1-(acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-
Acétate de 1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-2-naphtalényl)-4-méthyl-3-pentén-1-yle [French] [ACD/IUPAC Name]
Acetylshikonin
(+)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone 2-acetate
(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 110199 [DBID]
NSC110199 [DBID]
NSC140376 [DBID]
NSC291844 [DBID]
ST04094S3X [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 201.3±23.6 °C
Index of Refraction: 1.602
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1347.89
ACD/KOC (pH 5.5): 5970.42
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 270.15
ACD/KOC (pH 7.4): 1196.62
Polar Surface Area: 101 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 248.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  3.901
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  693.53 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 :   5.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -10.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0097
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4658
   Biowin6 (MITI Non-Linear Model):   0.2252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3309
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 15.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9219 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  608.1
      Log Koc:  2.784 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.975 (BCF = 94.5)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+009  hours   (8.211E+007 days)
    Half-Life from Model Lake :  2.15E+010  hours   (8.957E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00278         0.49         1000       
   Water     10.5            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  9.27            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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