ChemSpider 2D Image | Holomycin | C7H6N2O2S2

Holomycin

  • Molecular FormulaC7H6N2O2S2
  • Average mass214.265 Da
  • Monoisotopic mass213.987061 Da
  • ChemSpider ID8438162

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488-04-0 [RN]
6-Acetamido-1,2-dithiolo[4,3-b]pyrrol-5(4H)-one
Acetamide, N-(4,5-dihydro-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)- [ACD/Index Name]
Holomycin
N-(4,5-Dihydro-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)acetamide
N-(5-Oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)acetamid [German] [ACD/IUPAC Name]
N-(5-Oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)acetamide [ACD/IUPAC Name]
N-(5-Oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)acétamide [French] [ACD/IUPAC Name]
1,2-Dithiolo(4,3-b)pyrrol-5(4H)-one, 6-acetamido-
6-Acetamido-1,2-dithiolo(4,3-b)pyrrol-5(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

44CF65YLF8 [DBID]
UNII:44CF65YLF8 [DBID]
UNII-44CF65YLF8 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 532.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±30.1 °C
Index of Refraction: 1.742
Molar Refractivity: 53.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 41.12
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.13
Polar Surface Area: 109 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 75.5±5.0 dyne/cm
Molar Volume: 131.3±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-010  (Modified Grain method)
    MP  (exp database):  268 dec deg C
    Subcooled liquid VP: 2.64E-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):  8238
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.940E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0658
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3346
   Biowin6 (MITI Non-Linear Model):   0.1370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4528
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 8.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  6.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.00531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.0120 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.312 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): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.5
      Log Koc:  2.040 

 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: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.601E+007  hours   (2.334E+006 days)
    Half-Life from Model Lake : 6.111E+008  hours   (2.546E+007 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       0.0067          0.918        1000       
   Water     47              900          1000       
   Soil      52.9            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 920 hr




                    

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