ChemSpider 2D Image | N'-(6-Methoxy-8-quinolinyl)-N,N-dioctyl-1,3-propanediamine | C29H49N3O

N'-(6-Methoxy-8-quinolinyl)-N,N-dioctyl-1,3-propanediamine

  • Molecular FormulaC29H49N3O
  • Average mass455.719 Da
  • Monoisotopic mass455.387573 Da
  • ChemSpider ID2898961

More details:

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

1,3-Propanediamine, N3-(6-methoxy-8-quinolinyl)-N1,N1-dioctyl- [ACD/Index Name]
N'-(6-Methoxy-8-chinolinyl)-N,N-dioctyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N'-(6-Méthoxy-8-quinoléinyl)-N,N-dioctyl-1,3-propanediamine [French] [ACD/IUPAC Name]
N'-(6-Methoxy-8-quinolinyl)-N,N-dioctyl-1,3-propanediamine [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 584.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 145.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 10.10
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 4761.05
ACD/KOC (pH 5.5): 1999.59
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 34014.75
ACD/KOC (pH 7.4): 14285.81
Polar Surface Area: 37 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 464.6±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) =  9.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-011  (Modified Grain method)
    Subcooled liquid VP: 2.64E-009 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):  7.018e-005
       log Kow used: 9.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.72  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4403
   Biowin2 (Non-Linear Model)     :   0.1602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1914
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2481
 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):  3.52E-007 Pa (2.64E-009 mm Hg)
  Log Koa (Koawin est  ): 19.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52 
       Octanol/air (Koa) model:  2.16E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.7414 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.498 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.378E+008
      Log Koc:  8.139 

 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: 9.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.561E+008  hours   (3.567E+007 days)
    Half-Life from Model Lake : 9.339E+009  hours   (3.891E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00205         0.783        1000       
   Water     1.64            900          1000       
   Soil      38.1            1.8e+003     1000       
   Sediment  60.3            8.1e+003     0          
     Persistence Time: 3.88e+003 hr

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