ChemSpider 2D Image | 3-Methylthieno[2,3-d][1,2]thiazole-6-carboxylic acid | C7H5NO2S2

3-Methylthieno[2,3-d][1,2]thiazole-6-carboxylic acid

  • Molecular FormulaC7H5NO2S2
  • Average mass199.250 Da
  • Monoisotopic mass198.976166 Da
  • ChemSpider ID717040

More details:

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

3-Methylthieno[2,3-d][1,2]thiazol-6-carbonsäure [German] [ACD/IUPAC Name]
3-Methylthieno[2,3-d][1,2]thiazole-6-carboxylic acid [ACD/IUPAC Name]
Acide 3-méthylthiéno[2,3-d][1,2]thiazole-6-carboxylique [French] [ACD/IUPAC Name]
Thieno[2,3-d]isothiazole-6-carboxylic acid, 3-methyl- [ACD/Index Name]
1022592-08-0 [RN]
MFCD03426831

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

Density: 1.6±0.1 g/cm3
Boiling Point: 307.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 139.5±27.9 °C
Index of Refraction: 1.749
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.21
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 79.1±3.0 dyne/cm
Molar Volume: 124.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-006  (Modified Grain method)
    Subcooled liquid VP: 4.83E-005 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):  380.2
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  583.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -8.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.9600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5460
   Biowin6 (MITI Non-Linear Model):   0.4124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6345
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00644 Pa (4.83E-005 mm Hg)
  Log Koa (Koawin est  ): 11.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  0.0313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.715 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2150 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.84
      Log Koc:  1.902 

 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: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+007  hours   (6.832E+005 days)
    Half-Life from Model Lake : 1.789E+008  hours   (7.453E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.000935        2.91         1000       
   Water     19.2            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 746 hr

Click to predict properties on the Chemicalize site


Advertisement