ChemSpider 2D Image | Myxothiazol | C25H33N3O3S2

Myxothiazol

  • Molecular FormulaC25H33N3O3S2
  • Average mass487.678 Da
  • Monoisotopic mass487.196320 Da
  • ChemSpider ID4941921
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(2E,4R,5S,6E)-3,5-Dimethoxy-4-methyl-7-{2'-[(3E,5E)-7-methyl-3,5-octadien-2-yl]-2,4'-bi-1,3-thiazol-4-yl}-2,6-heptadienamid [German] [ACD/IUPAC Name]
(2E,4R,5S,6E)-3,5-Dimethoxy-4-methyl-7-{2'-[(3E,5E)-7-methyl-3,5-octadien-2-yl]-2,4'-bi-1,3-thiazol-4-yl}-2,6-heptadienamide [ACD/IUPAC Name]
(2E,4R,5S,6E)-3,5-Diméthoxy-4-méthyl-7-{2'-[(3E,5E)-7-méthyl-3,5-octadién-2-yl]-2,4'-bi-1,3-thiazol-4-yl}-2,6-heptadiénamide [French] [ACD/IUPAC Name]
2,6-Heptadienamide, 7-[2'-[(2E,4E)-1,6-dimethyl-2,4-heptadien-1-yl][2,4'-bithiazol]-4-yl]-3,5-dimethoxy-4-methyl-, (2E,4R,5S,6E)- [ACD/Index Name]
76706-55-3 [RN]
Myxothiazol [Wiki]
(+)-myxothiazol
(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-2,4'-bi-1,3-thiazol-4-yl}hepta-2,6-dienamide
(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(3E,5E)-7-methylocta-3,5-dien-2-yl]-2,4'-bi-1,3-thiazol-4-yl}hepta-2,6-dienamide
2,6-Heptadienamide, 7-(2'-((1S,2E,4E)-1,6-dimethyl-2,4-heptadienyl)(2,4'-bithiazol)-4-yl)-3,5-dimethoxy-4-methyl-, (2E,4R,5S,6E)-
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  • Miscellaneous
    • Chemical Class:

      A 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1<stereo>E</stereo>,3<stereo>S</stereo>,4<stereo>R</stereo>,5<stereo>E</stereo>)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] g roup and at the 2'-position with a (2<element>S</element>,3<stereo>E</stereo>,5<stereo>E</stereo>)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase. ChEBI CHEBI:25461

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.8±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 141.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1781.92
ACD/KOC (pH 5.5): 7388.94
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1781.94
ACD/KOC (pH 7.4): 7389.00
Polar Surface Area: 144 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 421.1±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-014  (Modified Grain method)
    Subcooled liquid VP: 9.12E-012 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):  0.03761
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3921 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -16.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0855
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9751  (months      )
   Biowin4 (Primary Survey Model) :   3.2616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7087
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0082
 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):  1.22E-009 Pa (9.12E-012 mm Hg)
  Log Koa (Koawin est  ): 22.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+003 
       Octanol/air (Koa) model:  2.79E+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 = 266.9569 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 274.5569 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.848 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.049 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.512501 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    51.337502 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.074 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    32.145 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.515E+005
      Log Koc:  5.655 

 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 = 3.230 (BCF = 1697)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.771E+015  hours   (1.988E+014 days)
    Half-Life from Model Lake : 5.205E+016  hours   (2.169E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       1.93e-007       0.376        1000       
   Water     5.75            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.63e+003 hr




                    

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