ChemSpider 2D Image | 1,4-pentanediamine, n4-((5,8-dimethoxy-2,4-dimethyl-6-quinolinyl)methyl)-n1,n1-diethyl- | C23H37N3O2

1,4-pentanediamine, n4-((5,8-dimethoxy-2,4-dimethyl-6-quinolinyl)methyl)-n1,n1-diethyl-

  • Molecular FormulaC23H37N3O2
  • Average mass387.559 Da
  • Monoisotopic mass387.288574 Da
  • ChemSpider ID117702

More details:






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

1,4-Pentanediamine, N4-[(5,8-dimethoxy-2,4-dimethyl-6-quinolinyl)methyl]-N1,N1-diethyl- [ACD/Index Name]
1,4-pentanediamine, n4-((5,8-dimethoxy-2,4-dimethyl-6-quinolinyl)methyl)-n1,n1-diethyl-
N4-[(5,8-Dimethoxy-2,4-dimethyl-6-chinolinyl)methyl]-N1,N1-diethyl-1,4-pentandiamin [German] [ACD/IUPAC Name]
N4-[(5,8-Diméthoxy-2,4-diméthyl-6-quinoléinyl)méthyl]-N1,N1-diéthyl-1,4-pentanediamine [French] [ACD/IUPAC Name]
N4-[(5,8-Dimethoxy-2,4-dimethyl-6-quinolinyl)methyl]-N1,N1-diethyl-1,4-pentanediamine [ACD/IUPAC Name]
[5-(DIETHYLAMINO)PENTAN-2-YL][(5,8-DIMETHOXY-2,4-DIMETHYLQUINOLIN-6-YL)METHYL]AMINE
80271-00-7 [RN]
Dmaddq
N4-((5,8-Dimethoxy-2,4-dimethylquinolin-6-yl)methyl)-N1,N1-diethylpentane-1,4-diamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.1±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.66
Polar Surface Area: 47 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 378.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1.921
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.221E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8848
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8464  (months      )
   Biowin4 (Primary Survey Model) :   3.0610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1402
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0810
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 18.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  3.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 393.1934 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.586 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.309E+005
      Log Koc:  5.864 

 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 = 3.166 (BCF = 1465)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.792E+011  hours   (2.413E+010 days)
    Half-Life from Model Lake : 6.319E+012  hours   (2.633E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       8.68e-008       0.653        1000       
   Water     6.08            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 3.53e+003 hr




                    

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