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ChemSpider 2D Image | 2-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-1,3-benzothiazole | C19H21NOS2

2-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-1,3-benzothiazole

  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID2053126

More details:






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

2-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-({2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-1,3-benzothiazole [ACD/IUPAC Name]
2-({2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}sulfanyl)-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-{[2-(4-tert-Butylphenoxy)ethyl]sulfanyl}-1,3-benzothiazole
Benzothiazole, 2-[[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]thio]- [ACD/Index Name]
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 4-tert-butylphenyl ether
2-{[2-(4-tert-butylphenoxy)ethyl]thio}-1,3-benzothiazole

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

AR-422/13177298 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 485.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 247.1±31.5 °C
Index of Refraction: 1.638
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: 6.71
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22311.19
ACD/KOC (pH 5.5): 45108.39
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22311.36
ACD/KOC (pH 7.4): 45108.73
Polar Surface Area: 76 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 285.0±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  0.009269
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.994E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5320
   Biowin2 (Non-Linear Model)     :   0.2069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1698  (months      )
   Biowin4 (Primary Survey Model) :   3.2758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2703
 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):  4.64E-005 Pa (3.48E-007 mm Hg)
  Log Koa (Koawin est  ): 15.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9347 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.924E+005
      Log Koc:  5.840 

 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 = 4.587 (BCF = 3.867e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.698E+006  hours   (2.791E+005 days)
    Half-Life from Model Lake : 7.307E+007  hours   (3.045E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00146         2.47         1000       
   Water     1.36            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 5.95e+003 hr




                    

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