ChemSpider 2D Image | (S)-10-(2-(Acetyloxy)-1-oxopropyl)-1,8-dihydroxy-9(10H)-anthracenone | C19H16O6

(S)-10-(2-(Acetyloxy)-1-oxopropyl)-1,8-dihydroxy-9(10H)-anthracenone

  • Molecular FormulaC19H16O6
  • Average mass340.327 Da
  • Monoisotopic mass340.094696 Da
  • ChemSpider ID4589132

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(4,5-Dihydroxy-10-oxo-9,10-dihydro-9-anthracenyl)-1-oxo-2-propanyl acetate [ACD/IUPAC Name]
(2S)-1-(4,5-Dihydroxy-10-oxo-9,10-dihydro-9-anthracenyl)-1-oxo-2-propanyl-acetat [German] [ACD/IUPAC Name]
(S)-10-(2-(Acetyloxy)-1-oxopropyl)-1,8-dihydroxy-9(10H)-anthracenone
9(10H)-Anthracenone, 10-(2-(acetyloxy)-1-oxopropyl)-1,8-dihydroxy-, (S)-
9(10H)-Anthracenone, 10-[(2S)-2-(acetyloxy)-1-oxopropyl]-1,8-dihydroxy- [ACD/Index Name]
Acétate de (2S)-1-(4,5-dihydroxy-10-oxo-9,10-dihydro-9-anthracényl)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
(2S)-1-(4,5-DIHYDROXY-10-OXO-9,10-DIHYDROANTHRACEN-9-YL)-1-OXOPROPAN-2-YL ACETATE
(2S)-1-(4,5-DIHYDROXY-10-OXO-9H-ANTHRACEN-9-YL)-1-OXOPROPAN-2-YL ACETATE
10-Acetyllactyldithranol
10-Acetyllaktyldithranol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 531.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 192.7±23.6 °C
Index of Refraction: 1.633
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.43
ACD/KOC (pH 5.5): 1792.92
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 45.85
ACD/KOC (pH 7.4): 328.23
Polar Surface Area: 101 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 244.1±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-012  (Modified Grain method)
    Subcooled liquid VP: 7.1E-010 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):  0.8805
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  612.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.794E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0597
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3970
   Biowin6 (MITI Non-Linear Model):   0.2163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5933
 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):  9.47E-008 Pa (7.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.7 
       Octanol/air (Koa) model:  264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7907 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1277
      Log Koc:  3.106 

 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 = 1.504 (BCF = 31.88)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.321E+009  hours   (2.217E+008 days)
    Half-Life from Model Lake : 5.804E+010  hours   (2.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00246         1.73         1000       
   Water     11.2            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.35            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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