ChemSpider 2D Image | 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4-ol | C19H19Cl2N3O

2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4-ol

  • Molecular FormulaC19H19Cl2N3O
  • Average mass376.280 Da
  • Monoisotopic mass375.090515 Da
  • ChemSpider ID13532185

More details:






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

2-({3-[(3,5-Dichlorbenzyl)amino]propyl}amino)-4(1H)-chinolinon [German] [ACD/IUPAC Name]
2-({3-[(3,5-Dichlorobenzyl)amino]propyl}amino)-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
2-({3-[(3,5-Dichlorobenzyl)amino]propyl}amino)-4(1H)-quinolinone [ACD/IUPAC Name]
2-({3-[(3,5-Dichlorobenzyl)amino]propyl}amino)quinolin-4(1h)-One
2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4-ol
4(1H)-Quinolinone, 2-[[3-[[(3,5-dichlorophenyl)methyl]amino]propyl]amino]- [ACD/Index Name]
0OU
2-[3-(3,5-Dichloro-benzylamino)-propylamino]-1H-quinolin-4-one
CHEMBL161663

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.7±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 9.87
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 75.84
ACD/KOC (pH 7.4): 315.69
Polar Surface Area: 53 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 280.3±5.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-008 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):  19.67
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  366.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.789E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -12.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2843
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8459  (months      )
   Biowin4 (Primary Survey Model) :   2.9301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2121
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9545
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  6.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7009 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.624E+004
      Log Koc:  4.419 

 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 = 1.477 (BCF = 30.01)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+011  hours   (6.447E+009 days)
    Half-Life from Model Lake : 1.688E+012  hours   (7.033E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.86e-006       1.21         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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