ChemSpider 2D Image | 8-O-methyltetrangomycin | C20H16O5

8-O-methyltetrangomycin

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID8195458

  • defined stereocentres - 1 of 1 defined stereocentres

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

(3R)-3-Hydroxy-8-methoxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione [ACD/IUPAC Name]
(3R)-3-Hydroxy-8-méthoxy-3-méthyl-3,4-dihydro-1,7,12(2H)-tétraphènetrione [French] [ACD/IUPAC Name]
(3R)-3-Hydroxy-8-methoxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphentrion [German] [ACD/IUPAC Name]
117620-87-8 [RN]
6-Deoxy-8-O-methylrabelomycin
8-O-methyltetrangomycin
Benz[a]anthracene-1,7,12(2H)-trione, 3,4-dihydro-3-hydroxy-8-methoxy-3-methyl-, (3R)- [ACD/Index Name]
()-8-O-methyltetrangomycin
(3R)-3-Hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
E'Ambotz5500136'
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MM 47755 [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: 583.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 214.3±23.6 °C
    Index of Refraction: 1.653
    Molar Refractivity: 88.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.45
    ACD/KOC (pH 5.5): 1211.17
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.45
    ACD/KOC (pH 7.4): 1211.17
    Polar Surface Area: 81 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 241.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-013  (Modified Grain method)
    Subcooled liquid VP: 9.78E-011 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):  5.72
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.809E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6106
   Biowin2 (Non-Linear Model)     :   0.1167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0434  (months      )
   Biowin4 (Primary Survey Model) :   3.1510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3335
   Biowin6 (MITI Non-Linear Model):   0.0988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3739
 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):  1.3E-008 Pa (9.78E-011 mm Hg)
  Log Koa (Koawin est  ): 18.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  230 
       Octanol/air (Koa) model:  5E+005 
   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 =  17.6572 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  181.8
      Log Koc:  2.260 

 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 = 0.729 (BCF = 5.361)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+014  hours   (4.181E+012 days)
    Half-Life from Model Lake : 1.095E+015  hours   (4.561E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       7.11e-007       14.5         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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