ChemSpider 2D Image | 2-(4-tert-Butyl-benzylsulfanyl)-5-(4-tert-butyl-phenyl)-[1,3,4]oxadiazole | C23H28N2OS

2-(4-tert-Butyl-benzylsulfanyl)-5-(4-tert-butyl-phenyl)-[1,3,4]oxadiazole

  • Molecular FormulaC23H28N2OS
  • Average mass380.546 Da
  • Monoisotopic mass380.192230 Da
  • ChemSpider ID2417217

More details:






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

1,3,4-Oxadiazole, 2-[4-(1,1-dimethylethyl)phenyl]-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]- [ACD/Index Name]
2-(4-tert-Butyl-benzylsulfanyl)-5-(4-tert-butyl-phenyl)-[1,3,4]oxadiazole
2-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-5-[4-(2-methyl-2-propanyl)phenyl]-1,3,4-oxadiazole [ACD/IUPAC Name]
2-{[4-(2-Méthyl-2-propanyl)benzyl]sulfanyl}-5-[4-(2-méthyl-2-propanyl)phényl]-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-TERT-BUTYLPHENYL)-5-[(4-TERT-BUTYLPHENYL)METHYLSULFANYL]-1,3,4-OXADIAZOLE
337503-62-5 [RN]
4-tert-butylbenzyl 5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl sulfide

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

AG-690/40749589 [DBID]
ASN 01370857 [DBID]
ZINC04129590 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 254.7±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 113.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 110364.16
ACD/KOC (pH 5.5): 141655.89
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 110364.16
ACD/KOC (pH 7.4): 141655.89
Polar Surface Area: 64 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 338.0±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-010  (Modified Grain method)
    Subcooled liquid VP: 2.67E-008 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):  0.00245
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.498E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -6.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1985
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9340  (months      )
   Biowin4 (Primary Survey Model) :   2.9918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2723
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0806
 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-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  33.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1650 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.355E+006
      Log Koc:  6.372 

 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 = 4.427 (BCF = 2.673e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+005  hours   (1.379E+004 days)
    Half-Life from Model Lake : 3.612E+006  hours   (1.505E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0559          11.6         1000       
   Water     1.37            1.44e+003    1000       
   Soil      35.8            2.88e+003    1000       
   Sediment  62.8            1.3e+004     0          
     Persistence Time: 5.22e+003 hr




                    

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