ChemSpider 2D Image | 4-Butyl-2,5,7-trimethyl-4H-[1,3]thiazolo[5,4-b]indole | C16H20N2S

4-Butyl-2,5,7-trimethyl-4H-[1,3]thiazolo[5,4-b]indole

  • Molecular FormulaC16H20N2S
  • Average mass272.408 Da
  • Monoisotopic mass272.134705 Da
  • ChemSpider ID1492792

More details:

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

4-Butyl-2,5,7-trimethyl-4H-[1,3]thiazolo[5,4-b]indol [German] [ACD/IUPAC Name]
4-Butyl-2,5,7-trimethyl-4H-[1,3]thiazolo[5,4-b]indole [ACD/IUPAC Name]
4-Butyl-2,5,7-triméthyl-4H-[1,3]thiazolo[5,4-b]indole [French] [ACD/IUPAC Name]
4H-Thiazolo[5,4-b]indole, 4-butyl-2,5,7-trimethyl- [ACD/Index Name]
4-butyl-2,5,7-trimethyl-[1,3]thiazolo[5,4-b]indole
4-Butyl-2,5,7-trimethyl-4H-thiazolo[5,4-b]indole
899401-44-6 [RN]
AC1LZMPT
AGN-PC-0KALN3
AKOS005610232
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 364.6±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.3±22.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 82.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1424.62
    ACD/KOC (pH 5.5): 4742.82
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3776.70
    ACD/KOC (pH 7.4): 12573.32
    Polar Surface Area: 46 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 231.2±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  0.01274
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.826E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -6.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8903
   Biowin2 (Non-Linear Model)     :   0.9379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1912
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7894
 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):  0.000587 Pa (4.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00511 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2229 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.946E+005
      Log Koc:  5.469 

 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 = 3.838 (BCF = 6884)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.34E+005  hours   (9749 days)
    Half-Life from Model Lake : 2.553E+006  hours   (1.064E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0175          5.44         1000       
   Water     3.82            900          1000       
   Soil      48.3            1.8e+003     1000       
   Sediment  47.8            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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