ChemSpider 2D Image | (1E)-1-[5-(4-Chlorophenyl)-2-furyl]-N-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}ethanimine | C18H11Cl2F3N2O2

(1E)-1-[5-(4-Chlorophenyl)-2-furyl]-N-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}ethanimine

  • Molecular FormulaC18H11Cl2F3N2O2
  • Average mass415.193 Da
  • Monoisotopic mass414.014954 Da
  • ChemSpider ID7938788

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-[5-(4-Chlorophenyl)-2-furyl]-N-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}ethanimine [ACD/IUPAC Name]
(1E)-1-[5-(4-Chlorophényl)-2-furyl]-N-{[3-chloro-5-(trifluorométhyl)-2-pyridinyl]oxy}éthanimine [French] [ACD/IUPAC Name]
(1E)-1-[5-(4-Chlorphenyl)-2-furyl]-N-{[3-chlor-5-(trifluormethyl)-2-pyridinyl]oxy}ethanimin [German] [ACD/IUPAC Name]
Ethanone, 1-[5-(4-chlorophenyl)-2-furanyl]-, O-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxime, (1E)- [ACD/Index Name]
(E)-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}({1-[5-(4-chlorophenyl)furan-2-yl]ethylidene})amine
1-[5-(4-chlorophenyl)-2-furyl]-1-ethanone O-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxime
400078-96-8 [RN]
MFCD02571792 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 470.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 238.5±31.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 95.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9617.78
    ACD/KOC (pH 5.5): 24698.69
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9617.84
    ACD/KOC (pH 7.4): 24698.86
    Polar Surface Area: 48 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 39.3±7.0 dyne/cm
    Molar Volume: 291.0±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.01954
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.725E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -5.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4900
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6249  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4259
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1704
 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):  9.31E-005 Pa (6.98E-007 mm Hg)
  Log Koa (Koawin est  ): 11.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3796 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.958E+006
      Log Koc:  6.695 

 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 = 3.899 (BCF = 7926)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.435E+004  hours   (1848 days)
    Half-Life from Model Lake :  4.84E+005  hours   (2.017E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0146          4.05         1000       
   Water     1.53            4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 9.68e+003 hr

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