ChemSpider 2D Image | (1E)-N-[(2-Chlorobenzyl)oxy]-1-[4-(trifluoromethyl)-2-pyridinyl]-1-propanimine | C16H14ClF3N2O

(1E)-N-[(2-Chlorobenzyl)oxy]-1-[4-(trifluoromethyl)-2-pyridinyl]-1-propanimine

  • Molecular FormulaC16H14ClF3N2O
  • Average mass342.743 Da
  • Monoisotopic mass342.074677 Da
  • ChemSpider ID17478370

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-[(2-Chlorbenzyl)oxy]-1-[4-(trifluormethyl)-2-pyridinyl]-1-propanimin [German] [ACD/IUPAC Name]
(1E)-N-[(2-Chlorobenzyl)oxy]-1-[4-(trifluoromethyl)-2-pyridinyl]-1-propanimine [ACD/IUPAC Name]
(1E)-N-[(2-Chlorobenzyl)oxy]-1-[4-(trifluorométhyl)-2-pyridinyl]-1-propanimine [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(trifluoromethyl)-2-pyridinyl]-, O-[(2-chlorophenyl)methyl]oxime, (1E)- [ACD/Index Name]
(E)-[(2-chlorophenyl)methoxy]({1-[4-(trifluoromethyl)pyridin-2-yl]propylidene})amine
1-[4-(trifluoromethyl)-2-pyridinyl]-1-propanone O-(2-chlorobenzyl)oxime
882747-74-2 [RN]
MFCD08281864 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 418.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 207.0±31.5 °C
    Index of Refraction: 1.525
    Molar Refractivity: 83.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1254.81
    ACD/KOC (pH 5.5): 5748.59
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1254.81
    ACD/KOC (pH 7.4): 5748.59
    Polar Surface Area: 34 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 34.4±7.0 dyne/cm
    Molar Volume: 271.6±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-006  (Modified Grain method)
    Subcooled liquid VP: 4.33E-005 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):  0.3593
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2730
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2311
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3459
 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):  0.00577 Pa (4.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  0.00449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2787 E-12 cm3/molecule-sec
      Half-Life =     3.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.327E+005
      Log Koc:  5.726 

 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 = 3.159 (BCF = 1443)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7914  hours   (329.7 days)
    Half-Life from Model Lake : 8.649E+004  hours   (3604 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.114           78.3         1000       
   Water     3.47            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  17.2            3.89e+004    0          
     Persistence Time: 7.59e+003 hr

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