ChemSpider 2D Image | spinazarin | C10H6O6

spinazarin

  • Molecular FormulaC10H6O6
  • Average mass222.151 Da
  • Monoisotopic mass222.016434 Da
  • ChemSpider ID14346749

More details:

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Natural Product Updates

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

1,4-Naphthalenedione, 2,3,5,8-tetrahydroxy- [ACD/Index Name]
2,3,5,8-Tetrahydroxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
2,3,5,8-Tetrahydroxy-1,4-naphthoquinone [ACD/IUPAC Name]
2,3,5,8-Tétrahydroxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
spinazarin
2,3,5,8-Tetrahydroxy-[1,4]naphthoquinone
2,3,5,8-tetrahydroxynaphthalene-1,4-dione
2,3-dihydroxynaphthazarin
476-54-0 [RN]
MFCD01082006
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 292.7±26.6 °C
Index of Refraction: 1.874
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 31.18
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 157.6±3.0 dyne/cm
Molar Volume: 109.4±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-012  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  2.216e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71051 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.290E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -5.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2045
   Biowin2 (Non-Linear Model)     :   0.9526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8211  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7539
   Biowin6 (MITI Non-Linear Model):   0.7320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2884
 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):  3.99E-008 Pa (2.99E-010 mm Hg)
  Log Koa (Koawin est  ): 6.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.3 
       Octanol/air (Koa) model:  8.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  7.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8508 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.617 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+004  hours   (702 days)
    Half-Life from Model Lake : 1.839E+005  hours   (7664 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.774           10.5         1000       
   Water     40.7            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.08            3.24e+003    0          
     Persistence Time: 427 hr

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