ChemSpider 2D Image | spinulosin | C8H8O5

spinulosin

  • Molecular FormulaC8H8O5
  • Average mass184.146 Da
  • Monoisotopic mass184.037170 Da
  • ChemSpider ID59926

More details:






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

2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methoxy-6-methyl- [ACD/Index Name]
2,5-Dihydroxy-3-methoxy-6-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Dihydroxy-3-methoxy-6-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Dihydroxy-3-méthoxy-6-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Dihydroxy-3-methoxy-6-methyl-2,5-cyclohexadiene-1,4-dione
2,5-Dihydroxy-3-methoxy-6-methylbenzo-1,4-quinone
2,5-Dihydroxy-3-methoxy-6-methyl-p-benzoquinone
3,6-Dihydroxy-4-methoxy-2,5-toluquinone
3,6-DIHYDROXY-5-METHOXY-P-TOLUQUINONE
85-23-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17WG1DAS77 [DBID]
UNII:17WG1DAS77 [DBID]
UNII-17WG1DAS77 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 364.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.6±6.0 kJ/mol
Flash Point: 152.4±21.4 °C
Index of Refraction: 1.574
Molar Refractivity: 41.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -4.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 124.2±5.0 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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    MP  (exp database):  202.5 deg C
    Subcooled liquid VP: 2.35E-007 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):  1.95e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.889E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -4.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6436
   Biowin2 (Non-Linear Model)     :   0.1537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7868  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7243
   Biowin6 (MITI Non-Linear Model):   0.6935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0986
 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):  3.13E-005 Pa (2.35E-007 mm Hg)
  Log Koa (Koawin est  ): 4.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  9.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  7.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2381 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.981 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.83 (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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        413  hours   (17.21 days)
    Half-Life from Model Lake :       4620  hours   (192.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.56            5.03         1000       
   Water     44.7            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 376 hr




                    

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