ChemSpider 2D Image | 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy}phenyl)-N'-hydroxyethanimidamide | C15H13ClF3N3O2

2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy}phenyl)-N'-hydroxyethanimidamide

  • Molecular FormulaC15H13ClF3N3O2
  • Average mass359.731 Da
  • Monoisotopic mass359.064850 Da
  • ChemSpider ID4644185

More details:

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

(1E)-2-(4-{[3-Chlor-5-(trifluormethyl)-2-pyridinyl]methoxy}phenyl)-N'-hydroxyethanimidamid [German] [ACD/IUPAC Name]
(1E)-2-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy}phenyl)-N'-hydroxyethanimidamide [ACD/IUPAC Name]
(1E)-2-(4-{[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]méthoxy}phényl)-N'-hydroxyéthanimidamide [French] [ACD/IUPAC Name]
2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy}phenyl)-N'-hydroxyethanimidamide
Benzeneethanimidamide, 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-N'-hydroxy- [ACD/Index Name]
2-(4-((3-Chloro-5-(trifluoromethyl)pyridin-2-yl)methoxy)phenyl)-N'-hydroxyacetimidamide
2-(4-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]METHOXY]PHENYL)-N'-HYDROXYETHANIMIDAMIDE
2-[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methoxy]phenyl]-N'-hydroxyethanimidamide
265329-64-4 [RN]

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

ZINC04394743 [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: 488.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 249.2±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 54.32
ACD/KOC (pH 5.5): 452.02
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 149.93
ACD/KOC (pH 7.4): 1247.69
Polar Surface Area: 81 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 42.6±7.0 dyne/cm
Molar Volume: 250.4±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  10.92
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -13.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0945
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3375  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2001
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5512
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  4.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0929 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.24E+005
      Log Koc:  5.860 

 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 = 1.730 (BCF = 53.68)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.666E+011  hours   (2.361E+010 days)
    Half-Life from Model Lake : 6.181E+012  hours   (2.575E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       3.86e-007       7.76         1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr

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