ChemSpider 2D Image | N-(4-Methylbenzyl)-4-[(4-methylphenyl)sulfonyl]-2-(2-thienyl)-1,3-oxazol-5-amine | C22H20N2O3S2

N-(4-Methylbenzyl)-4-[(4-methylphenyl)sulfonyl]-2-(2-thienyl)-1,3-oxazol-5-amine

  • Molecular FormulaC22H20N2O3S2
  • Average mass424.536 Da
  • Monoisotopic mass424.091522 Da
  • ChemSpider ID4432195

More details:

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

5-Oxazolamine, N-[(4-methylphenyl)methyl]-4-[(4-methylphenyl)sulfonyl]-2-(2-thienyl)- [ACD/Index Name]
N-(4-Methylbenzyl)-4-[(4-methylphenyl)sulfonyl]-2-(2-thienyl)-1,3-oxazol-5-amin [German] [ACD/IUPAC Name]
N-(4-Methylbenzyl)-4-[(4-methylphenyl)sulfonyl]-2-(2-thienyl)-1,3-oxazol-5-amine [ACD/IUPAC Name]
N-(4-Méthylbenzyl)-4-[(4-méthylphényl)sulfonyl]-2-(2-thiényl)-1,3-oxazol-5-amine [French] [ACD/IUPAC Name]
(4-Methyl-benzyl)-[2-thiophen-2-yl-4-(toluene-4-sulfonyl)-oxazol-5-yl]-amine
4-(4-methylbenzenesulfonyl)-N-[(4-methylphenyl)methyl]-2-(thiophen-2-yl)-1,3-oxazol-5-amine
627833-61-8 [RN]
MFCD01794543
N-(4-methylbenzyl)-2-(thiophen-2-yl)-4-tosyloxazol-5-amine
N-(4-methylbenzyl)-4-[(4-methylphenyl)sulfonyl]-2-(thiophen-2-yl)-1,3-oxazol-5-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 639.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.7±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4805.06
ACD/KOC (pH 5.5): 15029.79
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4805.06
ACD/KOC (pH 7.4): 15029.79
Polar Surface Area: 109 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 321.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.08E-010 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):  0.2828
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4210
   Biowin2 (Non-Linear Model)     :   0.0225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9764  (months      )
   Biowin4 (Primary Survey Model) :   2.9898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5909
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2423
 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):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 17.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  2.05E+005 
   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 =  41.9039 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.063 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    :  1.364E+006
      Log Koc:  6.135 

 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 = 2.800 (BCF = 631)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+012  hours   (4.833E+010 days)
    Half-Life from Model Lake : 1.265E+013  hours   (5.273E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       3.3e-005        6.13         1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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