ChemSpider 2D Image | 2-[(3-Isobutoxy-2-methylbenzyl)sulfanyl]-1,3-benzothiazole | C19H21NOS2

2-[(3-Isobutoxy-2-methylbenzyl)sulfanyl]-1,3-benzothiazole

  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID9296591

More details:






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

2-[(3-Isobutoxy-2-methylbenzyl)sulfanyl]-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-[(3-Isobutoxy-2-methylbenzyl)sulfanyl]-1,3-benzothiazole [ACD/IUPAC Name]
2-[(3-Isobutoxy-2-méthylbenzyl)sulfanyl]-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-{[2-methyl-3-(2-methylpropoxy)benzyl]sulfanyl}-1,3-benzothiazole
Benzothiazole, 2-[[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]thio]- [ACD/Index Name]
2-(3-Isobutoxy-2-methyl-benzylsulfanyl)-benzothiazole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 247.8±29.3 °C
Index of Refraction: 1.639
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26754.14
ACD/KOC (pH 5.5): 51370.11
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26754.35
ACD/KOC (pH 7.4): 51370.51
Polar Surface Area: 76 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 284.8±5.0 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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-009  (Modified Grain method)
    Subcooled liquid VP: 2.67E-007 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):  0.007708
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7706
   Biowin2 (Non-Linear Model)     :   0.7224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0717
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3320
 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):  3.56E-005 Pa (2.67E-007 mm Hg)
  Log Koa (Koawin est  ): 15.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0843 
       Octanol/air (Koa) model:  408 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1856 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.923E+005
      Log Koc:  5.899 

 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 = 4.660 (BCF = 4.567e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.098E+006  hours   (3.374E+005 days)
    Half-Life from Model Lake : 8.834E+007  hours   (3.681E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00222         1.94         1000       
   Water     1.83            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 3.89e+003 hr




                    

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