ChemSpider 2D Image | hydroxyversicolorone | C20H16O8

hydroxyversicolorone

  • Molecular FormulaC20H16O8
  • Average mass384.336 Da
  • Monoisotopic mass384.084503 Da
  • ChemSpider ID159450

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2,3-Dihydro-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)anthra[2,3-b]furan-5,10-dione
(2S,3S)-2,4,6,8-Tetrahydroxy-3-(3-oxobutyl)-2,3-dihydroanthra[2,3-b]furan-5,10-dion [German] [ACD/IUPAC Name]
(2S,3S)-2,4,6,8-Tetrahydroxy-3-(3-oxobutyl)-2,3-dihydroanthra[2,3-b]furan-5,10-dione [ACD/IUPAC Name]
(2S,3S)-2,4,6,8-Tétrahydroxy-3-(3-oxobutyl)-2,3-dihydroanthra[2,3-b]furane-5,10-dione [French] [ACD/IUPAC Name]
111975-78-1 [RN]
Anthra[2,3-b]furan-5,10-dione, 2,3-dihydro-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-, (2S,3S)- [ACD/Index Name]
hydroxyversicolorone
(2S,3S)-2,4,6,8-tetrahydroxy-3-(3-ketobutyl)-2,3-dihydronaphtho[3,2-f]benzofuran-5,10-quinone
(2S,3S)-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-f][1]benzoxole-5,10-dione
(2S,3S)-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-f]benzofuran-5,10-dione
More...

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

2PY83KAI7J [DBID]
UNII:2PY83KAI7J [DBID]
UNII-2PY83KAI7J [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 657.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 239.0±25.0 °C
Index of Refraction: 1.712
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 40.09
ACD/KOC (pH 5.5): 428.52
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.75
Polar Surface Area: 141 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 85.0±3.0 dyne/cm
Molar Volume: 239.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-016  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  41.55
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  609.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.546E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -21.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2778
   Biowin2 (Non-Linear Model)     :   0.9459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5976
   Biowin6 (MITI Non-Linear Model):   0.2879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1424
 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):  7.39E-012 Pa (5.54E-014 mm Hg)
  Log Koa (Koawin est  ): 23.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E+005 
       Octanol/air (Koa) model:  1.61E+011 
   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 = 240.4875 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  965.9
      Log Koc:  2.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.213 (BCF = 1.633)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+020  hours   (6.755E+018 days)
    Half-Life from Model Lake : 1.769E+021  hours   (7.369E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.83e-009       1.07         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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