N-(7-Chloro-4-quinolinyl)-N'-{2-[(7-chloro-4-quinolinyl)amino]ethyl}-1,2-ethanediamine

Molecular FormulaC₂₂H₂₁Cl₂N₅
Average mass426.342 Da
Monoisotopic mass425.117401 Da
ChemSpider ID8987635

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Names and Synonyms

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

1,2-Ethanediamine, N¹-(7-chloro-4-quinolinyl)-N²-[2-[(7-chloro-4-quinolinyl)amino]ethyl]- [ACD/Index Name]

N-(7-Chlor-4-chinolinyl)-N'-{2-[(7-chlor-4-chinolinyl)amino]ethyl}-1,2-ethandiamin [German] [ACD/IUPAC Name]

N-(7-Chloro-4-quinoléinyl)-N'-{2-[(7-chloro-4-quinoléinyl)amino]éthyl}-1,2-éthanediamine [French] [ACD/IUPAC Name]

N-(7-Chloro-4-quinolinyl)-N'-{2-[(7-chloro-4-quinolinyl)amino]ethyl}-1,2-ethanediamine [ACD/IUPAC Name]

1,2-Ethanediamine,N-(7-chloro-4-quinolinyl)-N'-[2-[(7-chloro-4-quinolinyl)amino]ethyl]-

215592-20-4 [RN]

7-chloro-N-(2-(2-(7-chloroquinolin-4-ylamino)ethylamino)ethyl)quinolin-4-amine

N-(7-Chloro-quinolin-4-yl)-N'-[2-(7-chloro-quinolin-4-ylamino)-ethyl]-ethane-1,2-diamine

N'-(7-chloroquinolin-4-yl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]ethane-1,2-diamine

N1-(7-Chloroquinolin-4-yl)-N2-(2-((7-chloroquinolin-4-yl)amino)ethyl)ethane-1,2-diamine

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	676.6±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	99.3±3.0 kJ/mol
Flash Point:	363.0±31.5 °C
Index of Refraction:	1.735
Molar Refractivity:	124.2±0.3 cm³
#H bond acceptors:	5
#H bond donors:	3
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	4.58
ACD/LogD (pH 5.5):	0.81
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	3.75
ACD/BCF (pH 7.4):	231.74
ACD/KOC (pH 7.4):	851.26
Polar Surface Area:	62 Å²
Polarizability:	49.2±0.5 10^-24cm³
Surface Tension:	63.9±3.0 dyne/cm
Molar Volume:	309.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  0.663
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -19.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1339
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7285  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5462
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1971
 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):  5.19E-008 Pa (3.89E-010 mm Hg)
  Log Koa (Koawin est  ): 23.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.8 
       Octanol/air (Koa) model:  6.78E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6835 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   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    :  4.773E+007
      Log Koc:  7.679 

 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 = 2.364 (BCF = 231.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+018  hours   (5.947E+016 days)
    Half-Life from Model Lake : 1.557E+019  hours   (6.488E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       5.4e-012        1.52         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

Click to predict properties on the Chemicalize site

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N-(7-Chloro-4-quinolinyl)-N'-{2-[(7-chloro-4-quinolinyl)amino]ethyl}-1,2-ethanediamine

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