ChemSpider 2D Image | mycomycin | C13H10O2

mycomycin

  • Molecular FormulaC13H10O2
  • Average mass198.217 Da
  • Monoisotopic mass198.068085 Da
  • ChemSpider ID4574389
  • Double-bond stereo - Double-bond stereo


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(3E,5Z)-3,5,7,8-Tridecatetraen-10,12-diinsäure [German] [ACD/IUPAC Name]
(3E,5Z)-3,5,7,8-Tridecatetraene-10,12-diynoic acid [ACD/IUPAC Name]
3,5,7,8-Tridecatetraene-10,12-diynoic acid, (3E,5Z)- [ACD/Index Name]
Acide (3E,5Z)-3,5,7,8-tridécatétraène-10,12-diynoïque [French] [ACD/IUPAC Name]
mycomycin
UNII:398491Y0IE
(3E,5Z)-trideca-3,5,7,8-tetraene-10,12-diynoic acid
3,5,7,8-Tridecatetraene-10,12-diynoic acid, (Z,E)-
3t5c7,8,10a12a-13:6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

398491Y0IE [DBID]
CHEBI:32385 [DBID]
  • Miscellaneous
    • Chemical Class:

      A straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (<stereo>E</stereo>)- and (<stereo>Z</stereo>)-double bonds at positions 3 and 5 respectively, an allenic system at posit ions 7-9 and triple bonds at positions 10 and 12. ChEBI CHEBI:32385
      A straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at posit; ions 7-9 and triple bonds at pos itions 10 and 12. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32385

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.8±6.0 kJ/mol
Flash Point: 183.1±21.4 °C
Index of Refraction: 1.563
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 2.72
ACD/KOC (pH 5.5): 28.68
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 184.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  65.28
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.833E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -4.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.6978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1257  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3901
   Biowin6 (MITI Non-Linear Model):   0.1882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6077
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 8.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.000127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8405 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.286000 E-17 cm3/molecule-sec
      Half-Life =     0.217 Days (at 7E11 mol/cm3)
      Half-Life =      5.203 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.5
      Log Koc:  2.472 

 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: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2894  hours   (120.6 days)
    Half-Life from Model Lake : 3.169E+004  hours   (1320 days)

 Removal In Wastewater Treatment:
    Total removal:              21.13  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0935          0.94         1000       
   Water     24.1            360          1000       
   Soil      73.9            720          1000       
   Sediment  1.92            3.24e+003    0          
     Persistence Time: 472 hr




                    

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