ChemSpider 2D Image | 2-{[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-({(E)-[1-(4-pyridinyl)ethylidene]amino}oxy)ethanone | C20H14F4N4O2S

2-{[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-({(E)-[1-(4-pyridinyl)ethylidene]amino}oxy)ethanone

  • Molecular FormulaC20H14F4N4O2S
  • Average mass450.409 Da
  • Monoisotopic mass450.077362 Da
  • ChemSpider ID5341536

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-1-({(E)-[1-(4-pyridinyl)ethylidene]amino}oxy)ethanone [ACD/IUPAC Name]
2-{[4-(4-Fluorophényl)-6-(trifluorométhyl)-2-pyrimidinyl]sulfanyl}-1-({(E)-[1-(4-pyridinyl)éthylidène]amino}oxy)éthanone [French] [ACD/IUPAC Name]
2-{[4-(4-Fluorphenyl)-6-(trifluormethyl)-2-pyrimidinyl]sulfanyl}-1-({(E)-[1-(4-pyridinyl)ethyliden]amino}oxy)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-1-[[[(1E)-1-(4-pyridinyl)ethylidene]amino]oxy]- [ACD/Index Name]
(1E)-1-pyridin-4-ylethanone O-(2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio}acetyl)oxime
(1E)-2-(4-pyridyl)-1-azaprop-1-enyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetate
(E)-[1-(PYRIDIN-4-YL)ETHYLIDENE]AMINO 2-{[4-(4-FLUOROPHENYL)-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]SULFANYL}ACETATE
2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-({[(1E)-1-(pyridin-4-yl)ethylidene]amino}oxy)ethanone

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

BAS 02987790 [DBID]
ZINC00890910 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 556.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 528.14
ACD/KOC (pH 5.5): 3093.23
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 528.69
ACD/KOC (pH 7.4): 3096.50
Polar Surface Area: 103 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 322.0±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.2956
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.789E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9519
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0697  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4680
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5647
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2729 E-12 cm3/molecule-sec
      Half-Life =     2.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.927E+006
      Log Koc:  6.285 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.642E+000  L/mol-sec
  Kb Half-Life at pH 8:      22.279  hours  
  Kb Half-Life at pH 7:       9.283  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.636 (BCF = 432.5)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.812E+008  hours   (3.672E+007 days)
    Half-Life from Model Lake : 9.614E+009  hours   (4.006E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000146        48.7         1000       
   Water     3.74            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.75            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

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