ChemSpider 2D Image | (2E)-2-[(3-Fluorophenyl)hydrazono]-3-imino-3-(4-morpholinyl)propanenitrile | C13H14FN5O

(2E)-2-[(3-Fluorophenyl)hydrazono]-3-imino-3-(4-morpholinyl)propanenitrile

  • Molecular FormulaC13H14FN5O
  • Average mass275.282 Da
  • Monoisotopic mass275.118225 Da
  • ChemSpider ID20139018

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(3-Fluorophenyl)hydrazono]-3-imino-3-(4-morpholinyl)propanenitrile [ACD/IUPAC Name]
(2E)-2-[(3-Fluorophényl)hydrazono]-3-imino-3-(4-morpholinyl)propanenitrile [French] [ACD/IUPAC Name]
(2E)-2-[(3-Fluorophenyl)hydrazono]-3-imino-3-(morpholin-4-yl)propanenitrile
(2E)-2-[(3-Fluorphenyl)hydrazono]-3-imino-3-(4-morpholinyl)propannitril [German] [ACD/IUPAC Name]
4-Morpholinepropanenitrile, α-[2-(3-fluorophenyl)hydrazinylidene]-β-imino-, (αE)- [ACD/Index Name]
(2E)-2-[2-(3-fluorophenyl)hydrazinylidene]-3-imino-3-(morpholin-4-yl)propanenitrile
(2E)-3-[(3-fluorophenyl)amino]-2-(iminomorpholin-4-ylmethyl)-3-azaprop-2-enenitrile
2-[(3-Fluoro-phenyl)-hydrazono]-3-imino-3-morpholin-4-yl-propionitrile
Propionitrile, 2-(3-fluorophenylhydrazono)-3-imino-3-(4-morpholyl)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 385.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.2±30.7 °C
Index of Refraction: 1.614
Molar Refractivity: 72.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 33.90
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 32.74
Polar Surface Area: 85 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 208.1±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-007  (Modified Grain method)
    Subcooled liquid VP: 2.92E-006 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):  6.744e+004
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59387 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.284E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -10.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2339
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0928  (months      )
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0954
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  0.000389 Pa (2.92E-006 mm Hg)
  Log Koa (Koawin est  ): 9.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00771 
       Octanol/air (Koa) model:  0.000545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.0417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2533 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.9
      Log Koc:  2.646 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.416E+008  hours   (1.84E+007 days)
    Half-Life from Model Lake : 4.817E+009  hours   (2.007E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.44e-005       2            1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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