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Search term: MF = 'C_{20}H_{17}F_{3}N_{2}O_{5}'
ChemSpider 2D Image | (4Z)-4-({[3-(Trifluoromethyl)phenyl]amino}methylene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one | C20H17F3N2O5

(4Z)-4-({[3-(Trifluoromethyl)phenyl]amino}methylene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one

  • Molecular FormulaC20H17F3N2O5
  • Average mass422.355 Da
  • Monoisotopic mass422.108948 Da
  • ChemSpider ID4821266

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-({[3-(Trifluormethyl)phenyl]amino}methylen)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-({[3-(Trifluoromethyl)phenyl]amino}methylene)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-({[3-(Trifluorométhyl)phényl]amino}méthylène)-2-(3,4,5-triméthoxyphényl)-1,3-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Oxazolone, 4-[[[3-(trifluoromethyl)phenyl]amino]methylene]-2-(3,4,5-trimethoxyphenyl)-, (4Z)- [ACD/Index Name]
(4Z)-4-[[3-(TRIFLUOROMETHYL)ANILINO]METHYLIDENE]-2-(3,4,5-TRIMETHOXYPHENYL)-1,3-OXAZOL-5-ONE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 470.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 238.0±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.47
ACD/KOC (pH 5.5): 1348.36
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.94
ACD/KOC (pH 7.4): 1368.33
Polar Surface Area: 78 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 38.0±7.0 dyne/cm
Molar Volume: 312.9±7.0 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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  5.585
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3622
   Biowin2 (Non-Linear Model)     :   0.5644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3362
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3793
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  4.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4382 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.126E+004
      Log Koc:  4.710 

 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 = 1.644 (BCF = 44.07)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.298E+008  hours   (3.458E+007 days)
    Half-Life from Model Lake : 9.053E+009  hours   (3.772E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000257        1.19         1000       
   Water     6.65            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.207           3.89e+004    0          
     Persistence Time: 6.52e+003 hr

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