ChemSpider 2D Image | 4H-Thiazolo[5,4-b]indole, 4-benzyl-2-methyl- | C17H14N2S

4H-Thiazolo[5,4-b]indole, 4-benzyl-2-methyl-

  • Molecular FormulaC17H14N2S
  • Average mass278.371 Da
  • Monoisotopic mass278.087769 Da
  • ChemSpider ID817287

More details:

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

4-Benzyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indol [German] [ACD/IUPAC Name]
4-Benzyl-2-methyl-4H-[1,3]thiazolo[5,4-b]indole [ACD/IUPAC Name]
4-Benzyl-2-méthyl-4H-[1,3]thiazolo[5,4-b]indole [French] [ACD/IUPAC Name]
4H-Thiazolo[5,4-b]indole, 2-methyl-4-(phenylmethyl)- [ACD/Index Name]
4H-Thiazolo[5,4-b]indole, 4-benzyl-2-methyl-
2-methyl-4-benzyl-1,3-thiazolo[5,4-b]indole
4-benzyl-2-methyl-[1,3]thiazolo[5,4-b]indole
4-Benzyl-2-methyl-4H-thiazolo[5,4-b]indole
697237-30-2 [RN]
MFCD04156093

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

A3628/0153878 [DBID]
ZINC00533969 [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: 400.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.2±26.5 °C
Index of Refraction: 1.698
Molar Refractivity: 85.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2427.83
ACD/KOC (pH 5.5): 8154.49
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3714.85
ACD/KOC (pH 7.4): 12477.27
Polar Surface Area: 46 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 221.4±7.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1E-006 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):  0.06393
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.8072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0563
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1837
 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):  0.000133 Pa (1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  5.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.448 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4945 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.053E+005
      Log Koc:  5.848 

 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 = 3.176 (BCF = 1498)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.349E+006  hours   (3.479E+005 days)
    Half-Life from Model Lake : 9.108E+007  hours   (3.795E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00147         10.1         1000       
   Water     8.01            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  19.5            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement