ChemSpider 2D Image | Tetracenomycin F1 | C20H14O7

Tetracenomycin F1

  • Molecular FormulaC20H14O7
  • Average mass366.321 Da
  • Monoisotopic mass366.073944 Da
  • ChemSpider ID113278

More details:

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

149791-45-7 [RN]
2-Naphthacenecarboxylic acid, 6,11-dihydro-3,8,10,12-tetrahydroxy-1-methyl-11-oxo- [ACD/Index Name]
3,8,10,12-Tetrahydroxy-1-methyl-11-oxo-6,11-dihydro-2-tetracencarbonsäure [German] [ACD/IUPAC Name]
3,8,10,12-Tetrahydroxy-1-methyl-11-oxo-6,11-dihydro-2-tetracenecarboxylic acid [ACD/IUPAC Name]
6,11-Dihydro-3,8,10,12-tetrahydroxy-1-methyl-11-oxo-2-naphthacenecarboxylic acid
Acide 3,8,10,12-tétrahydroxy-1-méthyl-11-oxo-6,11-dihydro-2-tétracènecarboxylique [French] [ACD/IUPAC Name]
Tetracenomycin F1
3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid
878049-13-9 [RN]
Tcm F1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12367 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 729.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 408.7±29.4 °C
Index of Refraction: 1.823
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 5.14
ACD/KOC (pH 5.5): 15.55
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 135 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 100.6±3.0 dyne/cm
Molar Volume: 219.2±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-017  (Modified Grain method)
    Subcooled liquid VP: 5.15E-014 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):  0.05934
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040081 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.197E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -16.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3294
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1574
 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):  6.87E-012 Pa (5.15E-014 mm Hg)
  Log Koa (Koawin est  ): 21.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E+005 
       Octanol/air (Koa) model:  2.08E+009 
   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 = 358.0061 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.511 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.388E+004
      Log Koc:  4.378 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+015  hours   (1.173E+014 days)
    Half-Life from Model Lake : 3.072E+016  hours   (1.28E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       7.72e-005       0.717        1000       
   Water     7.43            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  23              8.1e+003     0          
     Persistence Time: 2.36e+003 hr

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