ChemSpider 2D Image | 2,7,8-Trimethyl-6H-[1,3]thiazolo[5,4-e]indole | C12H12N2S

2,7,8-Trimethyl-6H-[1,3]thiazolo[5,4-e]indole

  • Molecular FormulaC12H12N2S
  • Average mass216.302 Da
  • Monoisotopic mass216.072113 Da
  • ChemSpider ID4465158

More details:

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

2,7,8-Trimethyl-6H-[1,3]thiazolo[5,4-e]indol [German] [ACD/IUPAC Name]
2,7,8-Trimethyl-6H-[1,3]thiazolo[5,4-e]indole [ACD/IUPAC Name]
2,7,8-Triméthyl-6H-[1,3]thiazolo[5,4-e]indole [French] [ACD/IUPAC Name]
6H-Thiazolo[5,4-e]indole, 2,7,8-trimethyl- [ACD/Index Name]
115583-28-3 [RN]
2,7,8-TRIMETHYL-6H-PYRROLO[2,3-G]BENZOTHIAZOLE
2,7,8-Trimethyl-6H-thiazolo[5,4-e]indole
2,7,8-trimethylpyrrolo[2,3-g]benzothiazole
6H-PYRROLO[2,3-G]BENZO[D]THIAZOLE,2,7,8-TRIMETHYL-
6H-Pyrrolo[2,3-g]benzothiazole, 2,7,8-trimethyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4065/0173215 [DBID]
ZINC04776626 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 194.8±17.7 °C
Index of Refraction: 1.737
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.87
ACD/KOC (pH 5.5): 1242.73
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.36
ACD/KOC (pH 7.4): 1246.91
Polar Surface Area: 57 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 167.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  1.394
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -8.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8091
   Biowin2 (Non-Linear Model)     :   0.8433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2125
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4701
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8579 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.711E+004
      Log Koc:  4.433 

 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 = 2.282 (BCF = 191.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+007  hours   (4.328E+005 days)
    Half-Life from Model Lake : 1.133E+008  hours   (4.722E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000634        21.6         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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