(E)-1-[3-Fluoro-4-(4-morpholinyl)phenyl]-N-(4H-1,2,4-triazol-4-yl)methanimine

Molecular FormulaC₁₃H₁₄FN₅O
Average mass275.282 Da
Monoisotopic mass275.118225 Da
ChemSpider ID7963642

- Double-bond stereo

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Names and Synonyms

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

(E)-1-[3-Fluor-4-(4-morpholinyl)phenyl]-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]

(E)-1-[3-Fluoro-4-(4-morpholinyl)phenyl]-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]

(E)-1-[3-Fluoro-4-(4-morpholinyl)phényl]-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]

4H-1,2,4-Triazol-4-amine, N-[(1E)-[3-fluoro-4-(4-morpholinyl)phenyl]methylene]- [ACD/Index Name]

N-{(E)-[3-Fluoro-4-(morpholin-4-yl)phenyl]methylene}-4H-1,2,4-triazol-4-amine

(3-Fluoro-4-morpholin-4-yl-benzylidene)-[1,2,4]triazol-4-yl-amine

(E)-1-(3-fluoro-4-morpholin-4-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

825660-91-1 [RN]

N-[3-fluoro-4-(4-morpholinyl)benzylidene]-4H-1,2,4-triazol-4-amine

N-{(E)-[3-fluoro-4-(morpholin-4-yl)phenyl]methylidene}-4H-1,2,4-triazol-4-amine

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	478.8±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization:	74.3±3.0 kJ/mol
Flash Point:	243.4±31.5 °C
Index of Refraction:	1.646
Molar Refractivity:	73.1±0.5 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	0.93
ACD/LogD (pH 5.5):	1.05
ACD/BCF (pH 5.5):	3.73
ACD/KOC (pH 5.5):	89.18
ACD/LogD (pH 7.4):	1.06
ACD/BCF (pH 7.4):	3.74
ACD/KOC (pH 7.4):	89.54
Polar Surface Area:	56 Å²
Polarizability:	29.0±0.5 10^-24cm³
Surface Tension:	51.1±7.0 dyne/cm
Molar Volume:	201.5±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  7205
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9445e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.631E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7461
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9204  (months      )
   Biowin4 (Primary Survey Model) :   3.1663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0626
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4201
 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):  0.00316 Pa (2.37E-005 mm Hg)
  Log Koa (Koawin est  ): 9.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000949 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0332 
       Mackay model           :  0.0706 
       Octanol/air (Koa) model:  0.0887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3868 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3620
      Log Koc:  3.559 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.143E+007  hours   (2.976E+006 days)
    Half-Life from Model Lake : 7.792E+008  hours   (3.247E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00016         1.88         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site

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(E)-1-[3-Fluoro-4-(4-morpholinyl)phenyl]-N-(4H-1,2,4-triazol-4-yl)methanimine

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