ChemSpider 2D Image | Versiconol | C18H16O8

Versiconol

  • Molecular FormulaC18H16O8
  • Average mass360.315 Da
  • Monoisotopic mass360.084503 Da
  • ChemSpider ID141760

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-versiconol
2-[(2S)-1,4-Dihydroxy-2-butanyl]-1,3,6,8-tetrahydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-[(2S)-1,4-Dihydroxy-2-butanyl]-1,3,6,8-tetrahydroxy-9,10-anthraquinone [ACD/IUPAC Name]
2-[(2S)-1,4-Dihydroxy-2-butanyl]-1,3,6,8-tétrahydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
22268-13-9 [RN]
9,10-Anthracenedione, 1,3,6,8-tetrahydroxy-2-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]- [ACD/Index Name]
Versiconol
2-[(2S)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxy-9,10-anthraquinone
2-[(2S)-1,4-DIHYDROXYBUTAN-2-YL]-1,3,6,8-TETRAHYDROXY-9,10-DIHYDROANTHRACENE-9,10-DIONE
2-[(2S)-1,4-DIHYDROXYBUTAN-2-YL]-1,3,6,8-TETRAHYDROXYANTHRACENE-9,10-DIONE
More...

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

G361XOZ80I [DBID]
UNII:G361XOZ80I [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 788.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 444.5±29.4 °C
Index of Refraction: 1.759
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 19.04
ACD/KOC (pH 5.5): 248.98
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 105.0±3.0 dyne/cm
Molar Volume: 214.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-018  (Modified Grain method)
    Subcooled liquid VP: 3.9E-015 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):  14.08
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1083.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -22.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4250
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8286  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6180
   Biowin6 (MITI Non-Linear Model):   0.4167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3510
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.2E-013 Pa (3.9E-015 mm Hg)
  Log Koa (Koawin est  ): 24.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E+006 
       Octanol/air (Koa) model:  7.4E+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 = 213.2298 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 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    :  43.19
      Log Koc:  1.635 

 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 = -0.341 (BCF = 0.4562)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.448E+020  hours   (2.27E+019 days)
    Half-Life from Model Lake : 5.943E+021  hours   (2.476E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.63e-008       1.2          1000       
   Water     19.3            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 746 hr

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