ChemSpider 2D Image | 2-Methyl-3-vinyl[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium | C8H8NS2

2-Methyl-3-vinyl[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium

  • Molecular FormulaC8H8NS2
  • Average mass182.285 Da
  • Monoisotopic mass182.009262 Da
  • ChemSpider ID5145419

  • Charge - Charge

More details:

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

2-Methyl-3-vinyl[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium [ACD/IUPAC Name]
2-Methyl-3-vinyl[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium [German] [ACD/IUPAC Name]
2-Méthyl-3-vinyl[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium [French] [ACD/IUPAC Name]
Thiazolo[2,3-b]thiazolium, 3-ethenyl-2-methyl- [ACD/Index Name]

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

NCIOpen2_006444 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 61 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000639  (Modified Grain method)
    Subcooled liquid VP: 0.00278 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):  22.08
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.941E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -6.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7154
   Biowin2 (Non-Linear Model)     :   0.7306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2463
   Biowin6 (MITI Non-Linear Model):   0.1088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0529
 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):  0.371 Pa (0.00278 mm Hg)
  Log Koa (Koawin est  ): 10.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-006 
       Octanol/air (Koa) model:  0.00773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000292 
       Mackay model           :  0.000647 
       Octanol/air (Koa) model:  0.382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9830 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.476 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2853
      Log Koc:  3.455 

 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 = 2.353 (BCF = 225.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+005  hours   (4645 days)
    Half-Life from Model Lake : 1.216E+006  hours   (5.068E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.034           2.41         1000       
   Water     13              900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  2.8             8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement