ChemSpider 2D Image | N~4~-(6-Methoxy-4-methyl-5-{[5-(3-methylphenyl)pentyl]oxy}-8-quinolinyl)-1,4-pentanediamine | C28H39N3O2

N4-(6-Methoxy-4-methyl-5-{[5-(3-methylphenyl)pentyl]oxy}-8-quinolinyl)-1,4-pentanediamine

  • Molecular FormulaC28H39N3O2
  • Average mass449.628 Da
  • Monoisotopic mass449.304230 Da
  • ChemSpider ID413662

More details:

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

1,4-Pentanediamine, N4-[6-methoxy-4-methyl-5-[[5-(3-methylphenyl)pentyl]oxy]-8-quinolinyl]- [ACD/Index Name]
N4-(6-Methoxy-4-methyl-5-{[5-(3-methylphenyl)pentyl]oxy}-8-chinolinyl)-1,4-pentandiamin [German] [ACD/IUPAC Name]
N4-(6-Méthoxy-4-méthyl-5-{[5-(3-méthylphényl)pentyl]oxy}-8-quinoléinyl)-1,4-pentanediamine [French] [ACD/IUPAC Name]
N4-(6-Methoxy-4-methyl-5-{[5-(3-methylphenyl)pentyl]oxy}-8-quinolinyl)-1,4-pentanediamine [ACD/IUPAC Name]
(4-Amino-1-methylbutyl){6-methoxy-4-methyl-5-[5-(3-methylphenyl)pentyloxy](8-quinolyl)}amine
WR268658

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

AIDS070743 [DBID]
AIDS-070743 [DBID]
WR-268658 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 639.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.7±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 139.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 17.89
ACD/KOC (pH 5.5): 35.12
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 47.31
ACD/KOC (pH 7.4): 92.90
Polar Surface Area: 69 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 413.6±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  0.007243
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8814
   Biowin2 (Non-Linear Model)     :   0.8864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7542  (months      )
   Biowin4 (Primary Survey Model) :   3.0826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0213
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5848
 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):  6.92E-008 Pa (5.19E-010 mm Hg)
  Log Koa (Koawin est  ): 21.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.4 
       Octanol/air (Koa) model:  8.28E+008 
   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 = 285.6228 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.963 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.086E+007
      Log Koc:  7.611 

 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 = 2.756 (BCF = 569.8)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.821E+012  hours   (2.842E+011 days)
    Half-Life from Model Lake : 7.442E+013  hours   (3.101E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       1.12e-006       0.899        1000       
   Water     1.21            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 6.19e+003 hr

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