ChemSpider 2D Image | 2,3,5-Trihydroxy-7-methoxy-1,4-naphthoquinone | C11H8O6

2,3,5-Trihydroxy-7-methoxy-1,4-naphthoquinone

  • Molecular FormulaC11H8O6
  • Average mass236.178 Da
  • Monoisotopic mass236.032089 Da
  • ChemSpider ID19996874

More details:

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

1,4-Naphthalenedione, 2,3,5-trihydroxy-7-methoxy- [ACD/Index Name]
2,3,5-Trihydroxy-7-methoxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
2,3,5-Trihydroxy-7-methoxy-1,4-naphthoquinone [ACD/IUPAC Name]
2,3,5-Trihydroxy-7-méthoxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
1,4-Naphthalenedione, 7-methoxy-2,3,5-trihydroxy-
28785-72-0 [RN]
7-Methoxy-2,3,5-trihydroxy-1,4-naphthalenedione
7-O-methylspinochrome B (2, 3,5trihydroxy-7-methoxy-l , 4-naphthoquinone)

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

Density: 1.8±0.1 g/cm3
Boiling Point: 509.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 207.2±23.6 °C
Index of Refraction: 1.744
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 33.78
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 104.0±3.0 dyne/cm
Molar Volume: 134.9±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  2.847e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6151 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 :   2.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -6.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2139
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9505  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8383  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8436
   Biowin6 (MITI Non-Linear Model):   0.8105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3061
 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):  8.95E-008 Pa (6.71E-010 mm Hg)
  Log Koa (Koawin est  ): 6.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.5 
       Octanol/air (Koa) model:  1.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  9.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9523 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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): 0.999 (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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.845E+004  hours   (1602 days)
    Half-Life from Model Lake : 4.196E+005  hours   (1.748E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.199           1.63         1000       
   Water     44.6            360          1000       
   Soil      55.1            720          1000       
   Sediment  0.0852          3.24e+003    0          
     Persistence Time: 370 hr

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