ChemSpider 2D Image | Mycothiazole | C22H32N2O3S

Mycothiazole

  • Molecular FormulaC22H32N2O3S
  • Average mass404.566 Da
  • Monoisotopic mass404.213348 Da
  • ChemSpider ID9807551
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(4Z,7R)-8-{4-[(2Z)-2,5-Hexadién-1-yl]-1,3-thiazol-2-yl}-7-hydroxy-8-méthyl-3-méthylène-4-nonén-1-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
2-thiazoleethanol, 4-[(2Z)-2,5-hexadien-1-yl]-α-[(2Z)-6-[[(1E)-hydroxymethoxymethylene]amino]-4-methylene-2-hexen-1-yl]-β,β-dimethyl-, (αR)-
Carbamic acid, N-[(4Z,7R)-8-[4-[(2Z)-2,5-hexadien-1-yl]-2-thiazolyl]-7-hydroxy-8-methyl-3-methylene-4-nonen-1-yl]-, methyl ester [ACD/Index Name]
Methyl [(4Z,7R)-8-{4-[(2Z)-2,5-hexadien-1-yl]-1,3-thiazol-2-yl}-7-hydroxy-8-methyl-3-methylene-4-nonen-1-yl]carbamate [ACD/IUPAC Name]
Methyl-[(4Z,7R)-8-{4-[(2Z)-2,5-hexadien-1-yl]-1,3-thiazol-2-yl}-7-hydroxy-8-methyl-3-methylen-4-nonen-1-yl]carbamat [German] [ACD/IUPAC Name]
Mycothiazole
methyl [(4Z,7R)-8-{4-[(2Z)-hexa-2,5-dien-1-yl]-1,3-thiazol-2-yl}-7-hydroxy-8-methyl-3-methylidenenon-4-en-1-yl]carbamate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 291.1±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1591.62
ACD/KOC (pH 5.5): 6812.62
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1593.66
ACD/KOC (pH 7.4): 6821.34
Polar Surface Area: 100 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 373.6±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-012  (Modified Grain method)
    Subcooled liquid VP: 3.94E-010 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):  0.0124
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -12.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6639
   Biowin2 (Non-Linear Model)     :   0.1474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.3651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1497
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5449
 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):  5.25E-008 Pa (3.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.1 
       Octanol/air (Koa) model:  1.96E+006 
   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 = 255.7551 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 263.3551 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.502 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.242 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.200001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    39.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.854 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.702 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.072E+005
      Log Koc:  5.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.487 (BCF = 3066)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+011  hours   (8.416E+009 days)
    Half-Life from Model Lake : 2.204E+012  hours   (9.182E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       4.32e-005       0.461        1000       
   Water     1.86            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 5.61e+003 hr




                    

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