ChemSpider 2D Image | 4-(9H-Fluoren-9-yl)-N-{(E)-[4-(pentyloxy)phenyl]methylene}piperazin-1-amine | C29H33N3O

4-(9H-Fluoren-9-yl)-N-{(E)-[4-(pentyloxy)phenyl]methylene}piperazin-1-amine

  • Molecular FormulaC29H33N3O
  • Average mass439.592 Da
  • Monoisotopic mass439.262360 Da
  • ChemSpider ID7908335

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[4-(9H-Fluoren-9-yl)-1-piperazinyl]-1-[4-(pentyloxy)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-N-[4-(9H-Fluoren-9-yl)-1-piperazinyl]-1-[4-(pentyloxy)phenyl]methanimine [ACD/IUPAC Name]
(E)-N-[4-(9H-Fluorén-9-yl)-1-pipérazinyl]-1-[4-(pentyloxy)phényl]méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, 4-(9H-fluoren-9-yl)-N-[(1E)-[4-(pentyloxy)phenyl]methylene]- [ACD/Index Name]
4-(9H-Fluoren-9-yl)-N-{(E)-[4-(pentyloxy)phenyl]methylene}piperazin-1-amine
(E)-N-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(4-pentoxyphenyl)methanimine
[4-(9H-Fluoren-9-yl)-piperazin-1-yl]-(4-pentyloxy-benzylidene)-amine
1-[(1E)-2-(4-fluoren-9-ylpiperazinyl)-2-azavinyl]-4-pentyloxybenzene
4-(9H-fluoren-9-yl)-N-{(E)-[4-(pentyloxy)phenyl]methylidene}piperazin-1-amine
497940-34-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 604.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.2±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 135.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 5.94
    ACD/BCF (pH 5.5): 12708.24
    ACD/KOC (pH 5.5): 18432.51
    ACD/LogD (pH 7.4): 6.67
    ACD/BCF (pH 7.4): 67701.88
    ACD/KOC (pH 7.4): 98197.35
    Polar Surface Area: 28 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 388.4±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-012  (Modified Grain method)
    Subcooled liquid VP: 7.65E-010 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):  0.0003182
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079264 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 :   4.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.399E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -10.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5733
   Biowin2 (Non-Linear Model)     :   0.2035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2131  (months      )
   Biowin4 (Primary Survey Model) :   3.2717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1292
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9131
 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):  1.02E-007 Pa (7.65E-010 mm Hg)
  Log Koa (Koawin est  ): 17.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  5.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.0107 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.103E+008
      Log Koc:  8.043 

 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 = 4.373 (BCF = 2.359e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.822E+009  hours   (1.176E+008 days)
    Half-Life from Model Lake : 3.079E+010  hours   (1.283E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00167         1.51         1000       
   Water     1.55            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 5.7e+003 hr

    Click to predict properties on the Chemicalize site


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