ChemSpider 2D Image | 2,6-Dimethyl[1,3]thiazolo[5,4-f][1,3]benzothiazole | C10H8N2S2

2,6-Dimethyl[1,3]thiazolo[5,4-f][1,3]benzothiazole

  • Molecular FormulaC10H8N2S2
  • Average mass220.314 Da
  • Monoisotopic mass220.012894 Da
  • ChemSpider ID3461311

More details:

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

2,6-Dimethyl[1,3]thiazolo[5,4-f][1,3]benzothiazol [German] [ACD/IUPAC Name]
2,6-Dimethyl[1,3]thiazolo[5,4-f][1,3]benzothiazole [ACD/IUPAC Name]
2,6-Diméthyl[1,3]thiazolo[5,4-f][1,3]benzothiazole [French] [ACD/IUPAC Name]
Benzo[1,2-d:4,5-d']bisthiazole, 2,6-dimethyl- [ACD/Index Name]
[13399-12-7] [RN]
13399-12-7 [RN]
2,6-dimethyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole
2,6-dimethylbenzo[1,2-d:4,5-d']bis(thiazole)
2,6-Dimethylbenzo[1,2-d:4,5-d']bis[1,3]thiazole
2,6-Dimethyl-benzo[1,2-d;4,5-d']bisthiazole
More...

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

BAS 12893205 [DBID]
ZINC03655159 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 368.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 173.0±10.8 °C
    Index of Refraction: 1.768
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.99
    ACD/KOC (pH 5.5): 636.57
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.99
    ACD/KOC (pH 7.4): 636.57
    Polar Surface Area: 82 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 155.6±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  3.074
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -8.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7520
   Biowin2 (Non-Linear Model)     :   0.7378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1561
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  0.00476 Pa (3.57E-005 mm Hg)
  Log Koa (Koawin est  ): 12.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00063 
       Octanol/air (Koa) model:  0.524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2736 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.573E+004
      Log Koc:  4.197 

 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 = 1.948 (BCF = 88.82)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+007  hours   (1.146E+006 days)
    Half-Life from Model Lake :     3E+008  hours   (1.25E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000241        10.6         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement