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

N4-(7-Chloro-2-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine

  • Molecular FormulaC18H26ClN3
  • Average mass319.872 Da
  • Monoisotopic mass319.181519 Da
  • ChemSpider ID195371

More details:

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

1,4-Pentanediamine, N4-(7-chloro-2-quinolinyl)-N1,N1-diethyl- [ACD/Index Name]
N4-(7-Chlor-2-chinolinyl)-N1,N1-diethyl-1,4-pentandiamin [German] [ACD/IUPAC Name]
N4-(7-Chloro-2-quinoléinyl)-N1,N1-diéthyl-1,4-pentanediamine [French] [ACD/IUPAC Name]
N4-(7-Chloro-2-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine [ACD/IUPAC Name]
5443-04-9 [RN]
n4-(7-chloroquinolin-2-yl)-n1,n1-diethylpentane-1,4-diamine

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

NSC13604 [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: 458.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±25.9 °C
Index of Refraction: 1.592
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 8.86
Polar Surface Area: 28 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 287.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  3.907
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.76 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]:  2.068E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.499
      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)    :  -0.2371
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6706
 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):  0.000568 Pa (4.26E-006 mm Hg)
  Log Koa (Koawin est  ): 15.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0497 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.919E+005
      Log Koc:  5.772 

 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 = 3.257 (BCF = 1806)
       log Kow used: 5.14 (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:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       4.89e-006       1.7          1000       
   Water     5.59            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  23.1            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

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