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ChemSpider 2D Image | Rubiadin 1-methyl ether | C16H12O4

Rubiadin 1-methyl ether

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID86832

More details:

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

3-Hydroxy-1-methoxy-2-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
3-Hydroxy-1-methoxy-2-methyl-9,10-anthraquinone [ACD/IUPAC Name]
3-Hydroxy-1-méthoxy-2-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
3-HYDROXY-1-METHOXY-2-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione
3-Hydroxy-1-methoxy-2-methyl-anthraquinone
7460-43-7 [RN]
9,10-Anthracenedione, 3-hydroxy-1-methoxy-2-methyl- [ACD/Index Name]
Rubiadin 1-methyl ether
rubiadin-1-methyl ether
More...

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

AIDS098145 [DBID]
AIDS-098145 [DBID]
MK2IXH6AUE [DBID]
NCIOpen2_002551 [DBID]
NSC 59063 [DBID]
NSC59063 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 193.0±23.6 °C
    Index of Refraction: 1.649
    Molar Refractivity: 72.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.69
    ACD/KOC (pH 5.5): 2393.12
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 188.22
    ACD/KOC (pH 7.4): 1215.15
    Polar Surface Area: 64 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 197.8±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  5.742
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -12.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9359
   Biowin2 (Non-Linear Model)     :   0.8836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4919
   Biowin6 (MITI Non-Linear Model):   0.3071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6175
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 15.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.9799 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  368.9
      Log Koc:  2.567 

 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 = 1.149 (BCF = 14.1)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.44E+010  hours   (1.85E+009 days)
    Half-Life from Model Lake : 4.843E+011  hours   (2.018E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       9.41e-007       1.47         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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