ChemSpider 2D Image | 2-{(2E)-2-[(2-Methyl-1-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1H-indol-3-yl)methylene]hydrazino}-1,3-benzothiazole | C30H32N4OS

2-{(2E)-2-[(2-Methyl-1-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1H-indol-3-yl)methylene]hydrazino}-1,3-benzothiazole

  • Molecular FormulaC30H32N4OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263272

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-3-carboxaldehyde, 1-[3-[4-(1,1-dimethylethyl)phenoxy]propyl]-2-methyl-, 2-(2-benzothiazolyl)hydrazone [ACD/Index Name]
2-{(2E)-2-[(2-Methyl-1-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1H-indol-3-yl)methylen]hydrazino}-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-{(2E)-2-[(2-Methyl-1-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1H-indol-3-yl)methylene]hydrazino}-1,3-benzothiazole [ACD/IUPAC Name]
2-{(2E)-2-[(2-Méthyl-1-{3-[4-(2-méthyl-2-propanyl)phénoxy]propyl}-1H-indol-3-yl)méthylène]hydrazino}-1,3-benzothiazole [French] [ACD/IUPAC Name]
(2Z)-2-[(2E)-({1-[3-(4-tert-butylphenoxy)propyl]-2-methyl-1H-indol-3-yl}methylidene)hydrazinylidene]-2,3-dihydro-1,3-benzothiazole
2-[(2E)-2-({1-[3-(4-tert-butylphenoxy)propyl]-2-methyl-1H-indol-3-yl}methylidene)hydrazinyl]-1,3-benzothiazole
674337-44-1 [RN]
N-[(E)-[1-[3-(4-tert-butylphenoxy)propyl]-2-methylindol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-015  (Modified Grain method)
    Subcooled liquid VP: 5.89E-012 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):  2.321e-006
       log Kow used: 8.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0178e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.607E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.67  (KowWin est)
  Log Kaw used:  -13.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5137
   Biowin2 (Non-Linear Model)     :   0.0501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7565  (months      )
   Biowin4 (Primary Survey Model) :   2.9863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2228
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9647
 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):  7.85E-010 Pa (5.89E-012 mm Hg)
  Log Koa (Koawin est  ): 21.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+003 
       Octanol/air (Koa) model:  1.29E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.5530 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.702E+009
      Log Koc:  9.231 

 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 = 2.528 (BCF = 337.1)
       log Kow used: 8.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.985E+011  hours   (2.494E+010 days)
    Half-Life from Model Lake :  6.53E+012  hours   (2.721E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00125         1.07         1000       
   Water     1.18            1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 6.01e+003 hr

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