ChemSpider 2D Image | 4-({[(4,5-Dimethyl-3-thienyl)methyl]sulfanyl}methyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole | C19H21NOS2

4-({[(4,5-Dimethyl-3-thienyl)methyl]sulfanyl}methyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole

  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID20366988

More details:






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

4-({[(4,5-Dimethyl-3-thienyl)methyl]sulfanyl}methyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazol [German] [ACD/IUPAC Name]
4-({[(4,5-Dimethyl-3-thienyl)methyl]sulfanyl}methyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole [ACD/IUPAC Name]
4-({[(4,5-Diméthyl-3-thiényl)méthyl]sulfanyl}méthyl)-5-méthyl-2-(4-méthylphényl)-1,3-oxazole [French] [ACD/IUPAC Name]
Oxazole, 4-[[[(4,5-dimethyl-3-thienyl)methyl]thio]methyl]-5-methyl-2-(4-methylphenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 251.7±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8901.55
ACD/KOC (pH 5.5): 23367.55
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8901.86
ACD/KOC (pH 7.4): 23368.38
Polar Surface Area: 80 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 292.8±3.0 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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  0.02665
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.513E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -7.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8027
   Biowin2 (Non-Linear Model)     :   0.6081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1407  (months      )
   Biowin4 (Primary Survey Model) :   3.0780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2142
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1428
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6523 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.122E+006
      Log Koc:  6.494 

 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 = 4.174 (BCF = 1.492e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.621E+006  hours   (1.092E+005 days)
    Half-Life from Model Lake : 2.859E+007  hours   (1.191E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00502         3.91         1000       
   Water     1.84            1.44e+003    1000       
   Soil      44.8            2.88e+003    1000       
   Sediment  53.4            1.3e+004     0          
     Persistence Time: 5.45e+003 hr




                    

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