ChemSpider 2D Image | Thiolutin | C9H10N2O2S2

Thiolutin

  • Molecular FormulaC9H10N2O2S2
  • Average mass242.318 Da
  • Monoisotopic mass242.018372 Da
  • ChemSpider ID61737

More details:

Featured data source
The Merck Index Online

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

4-Methyl-6-propionamido-1,2-dithiolo[4,3-b]pyrrol-5(4H)-one
574-95-8 [RN]
5-Methyl-3-propionamidopyrrolin-4-one[4,3-d]-1,2-dithiole
87-11-6 [RN]
aureothricin
Farcinicin
JP1355000
MFCD07370147
N-(4,5-Dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)
N-(4,5-Dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)propanamide
More...

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

0KX00L19Q2 [DBID]
UNII:0KX00L19Q2 [DBID]
UNII-0KX00L19Q2 [DBID]
  • Miscellaneous

    • Chemical Class:

      A dithiolopyrrolone antibiotic that is 4,5-dihydro[1,2]dithiolo[4,3-b]pyrrole in which the hydrogens at positions 4,5 and 6 have been replaced by methyl, oxo and propanoylamino groups, respectively. I t is a moderate antimicrobial by-product of the thiolutin fermentation in various Streptomyces species. ChEBI CHEBI:156452

    • Bio Activity:

      Antibiotic. Active against Gram-positive and Gram-negative bacteria, yeast, filamentous fungi, protozoa and insects. Potent bacterial and yeast RNA polymerases inhibitor. Inhibitor of fungal mannan and glucan formation. Similar to thiolutin. Antitumor compound. Hello Bio HB3786
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3786
      Enzymes/Polymerase/DNA/RNA Hello Bio HB3786
      RNA polymerase inhibitor Hello Bio HB3786

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

Density: 1.5±0.1 g/cm3
Boiling Point: 479.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.6±28.7 °C
Index of Refraction: 1.694
Molar Refractivity: 62.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 98.92
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 98.85
Polar Surface Area: 100 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 162.9±5.0 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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-009  (Modified Grain method)
    Subcooled liquid VP: 4.54E-007 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):  1463
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0708e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -8.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0525
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9090  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3009
   Biowin6 (MITI Non-Linear Model):   0.0997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5063
 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):  6.05E-005 Pa (4.54E-007 mm Hg)
  Log Koa (Koawin est  ): 8.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.00906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.1985 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.193 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.3
      Log Koc:  2.429 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+007  hours   (8.495E+005 days)
    Half-Life from Model Lake : 2.224E+008  hours   (9.268E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0021          0.883        1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 962 hr

Click to predict properties on the Chemicalize site


Advertisement