Found 89 results

Search term: MF = 'C_{22}H_{22}FN_{3}'
ChemSpider 2D Image | MFCD02077138 | C22H22FN3

MFCD02077138

  • Molecular FormulaC22H22FN3
  • Average mass347.429 Da
  • Monoisotopic mass347.179779 Da
  • ChemSpider ID4504849

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(3-Fluorophenyl)-N-[4-(1-naphthylmethyl)-1-piperazinyl]methanimine [ACD/IUPAC Name]
(E)-1-(3-Fluorophényl)-N-[4-(1-naphtylméthyl)-1-pipérazinyl]méthanimine [French] [ACD/IUPAC Name]
(E)-1-(3-Fluorphenyl)-N-[4-(1-naphthylmethyl)-1-piperazinyl]methanimin [German] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1E)-(3-fluorophenyl)methylene]-4-(1-naphthalenylmethyl)- [ACD/Index Name]
303102-33-2 [RN]
MFCD02077138
N-(3-Fluorobenzylidene)-4-(naphthalen-1-ylmethyl)piperazin-1-amine
N-[(E)-(3-fluorophenyl)methylidene]-4-(1-naphthylmethyl)-1-piperazinamine
(1E)-1-(3-FLUOROPHENYL)-N-[4-(NAPHTHALEN-1-YLMETHYL)PIPERAZIN-1-YL]METHANIMINE
(1E)-1-(3-FLUOROPHENYL)-N-{4-[(NAPHTHALEN-1-YL)METHYL]PIPERAZIN-1-YL}METHANIMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0007446.P001 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.8±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 75.08
    ACD/KOC (pH 5.5): 406.36
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 629.47
    ACD/KOC (pH 7.4): 3406.78
    Polar Surface Area: 19 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 301.8±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1.407
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -9.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4331
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7696  (months      )
   Biowin4 (Primary Survey Model) :   3.0719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2851
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7428
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.8296 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.246E+006
      Log Koc:  6.796 

 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 = 2.599 (BCF = 397.4)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+008  hours   (4.742E+006 days)
    Half-Life from Model Lake : 1.241E+009  hours   (5.173E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.000229        1.44         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.78            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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