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Search term: MF = 'C_{22}H_{21}F_{3}N_{2}O_{4}S'

ChemSpider 2D Image | 2-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]acetamide | C22H21F3N2O4S

2-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC22H21F3N2O4S
  • Average mass466.473 Da
  • Monoisotopic mass466.117401 Da
  • ChemSpider ID10920070

More details:






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

2-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-N-[2-(3-methoxyphenoxy)-5-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-{[(3,5-Diméthyl-1,2-oxazol-4-yl)méthyl]sulfanyl}-N-[2-(3-méthoxyphénoxy)-5-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(3,5-dimethyl-4-isoxazolyl)methyl]thio]-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 696.85
ACD/KOC (pH 5.5): 3773.30
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 696.85
ACD/KOC (pH 7.4): 3773.27
Polar Surface Area: 99 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 350.4±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-012  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  0.1502
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.399E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5884
   Biowin2 (Non-Linear Model)     :   0.2803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3352  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0282
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8482
 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):  7.2E-008 Pa (5.4E-010 mm Hg)
  Log Koa (Koawin est  ): 18.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.7 
       Octanol/air (Koa) model:  2.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7947 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.517E+005
      Log Koc:  5.814 

 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 = 2.809 (BCF = 644.6)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+012  hours   (6.878E+010 days)
    Half-Life from Model Lake : 1.801E+013  hours   (7.504E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       3.24e-006       3.18         1000       
   Water     3.51            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.18            3.89e+004    0          
     Persistence Time: 8.66e+003 hr




                    

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