ChemSpider 2D Image | n4-(5-(4-fluorophenoxy)-6-methoxy-4-methyl-8-quinolinyl)-1,4-pentanediamine | C22H26FN3O2

n4-(5-(4-fluorophenoxy)-6-methoxy-4-methyl-8-quinolinyl)-1,4-pentanediamine

  • Molecular FormulaC22H26FN3O2
  • Average mass383.459 Da
  • Monoisotopic mass383.200897 Da
  • ChemSpider ID117646

More details:






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

1,4-Pentanediamine, N4-[5-(4-fluorophenoxy)-6-methoxy-4-methyl-8-quinolinyl]- [ACD/Index Name]
1,4-Pentanediamine, N4-(5-(4-fluorophenoxy)-6-methoxy-4-methyl-8-quinolinyl)-
N4-[5-(4-Fluorophénoxy)-6-méthoxy-4-méthyl-8-quinoléinyl]-1,4-pentanediamine [French] [ACD/IUPAC Name]
N4-[5-(4-Fluorophenoxy)-6-methoxy-4-methyl-8-quinolinyl]-1,4-pentanediamine [ACD/IUPAC Name]
N4-[5-(4-Fluorphenoxy)-6-methoxy-4-methyl-8-chinolinyl]-1,4-pentandiamin [German] [ACD/IUPAC Name]
n4-(5-(4-fluorophenoxy)-6-methoxy-4-methyl-8-quinolinyl)-1,4-pentanediamine
4-Methyl-5-(4-fluorophenoxy)primaquine
4-Methyl-5-(p-fluorophenoxy)primaquine
4-Mfpp
80061-25-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 547.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.7±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.87
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 7.87
Polar Surface Area: 69 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 321.4±3.0 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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-010  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  1.966
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -13.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0064
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6432  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0521
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  4.87E-006 Pa (3.65E-008 mm Hg)
  Log Koa (Koawin est  ): 18.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  2.32E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.2771 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.588 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.914E+006
      Log Koc:  6.282 

 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 = 3.179 (BCF = 1511)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.037E+012  hours   (1.682E+011 days)
    Half-Life from Model Lake : 4.404E+013  hours   (1.835E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       1.4e-008        0.986        1000       
   Water     2.83            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 9.57e+003 hr




                    

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