ChemSpider 2D Image | N'-(7-Chloro-4-quinolinyl)-N,N-diethyl-1,5-pentanediamine | C18H26ClN3

N'-(7-Chloro-4-quinolinyl)-N,N-diethyl-1,5-pentanediamine

  • Molecular FormulaC18H26ClN3
  • Average mass319.872 Da
  • Monoisotopic mass319.181519 Da
  • ChemSpider ID8671308

More details:

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

1,5-Pentanediamine, N5-(7-chloro-4-quinolinyl)-N1,N1-diethyl- [ACD/Index Name]
N'-(7-Chlor-4-chinolinyl)-N,N-diethyl-1,5-pentandiamin [German] [ACD/IUPAC Name]
N'-(7-Chloro-4-quinoléinyl)-N,N-diéthyl-1,5-pentanediamine [French] [ACD/IUPAC Name]
N'-(7-Chloro-4-quinolinyl)-N,N-diethyl-1,5-pentanediamine [ACD/IUPAC Name]
N'-(7-chloroquinolin-4-yl)-N,N-diethylpentane-1,5-diamine
N'-(7-Chloro-quinolin-4-yl)-N,N-diethyl-pentane-1,5-diamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±27.3 °C
Index of Refraction: 1.593
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 9.94
Polar Surface Area: 28 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 287.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.87E-006 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):  11.95
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.874E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0262
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8959  (months      )
   Biowin4 (Primary Survey Model) :   2.8245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0880
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3732
 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):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 14.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7879 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.881E+005
      Log Koc:  5.838 

 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 = 2.819 (BCF = 659.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.786E+008  hours   (4.078E+007 days)
    Half-Life from Model Lake : 1.068E+010  hours   (4.448E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       6.31e-006       1.82         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.73            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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