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ChemSpider 2D Image | 2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol | C16H14ClN3O

2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID157914

More details:

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

2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol
2-(Aminomethyl)-4-[(7-chlor-4-chinolinyl)amino]phenol [German] [ACD/IUPAC Name]
2-(Aminométhyl)-4-[(7-chloro-4-quinoléinyl)amino]phénol [French] [ACD/IUPAC Name]
2-(Aminomethyl)-4-[(7-chloro-4-quinolinyl)amino]phenol [ACD/IUPAC Name]
37672-04-1 [RN]
Phenol, 2-(aminomethyl)-4-[(7-chloro-4-quinolinyl)amino]- [ACD/Index Name]
2-(aminomethyl)-4-[(7-chloroquinolin-4-yl)amino]phenol
CQA
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1631/
N-Desethyl Amodiaquine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 481.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 244.7±28.7 °C
    Index of Refraction: 1.749
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.08
    Polar Surface Area: 71 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 213.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  1283
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.605E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -16.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4583
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2236
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3568
 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):  4.39E-006 Pa (3.29E-008 mm Hg)
  Log Koa (Koawin est  ): 18.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  1.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.1637 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.725 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.347E+005
      Log Koc:  5.129 

 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 = 1.094 (BCF = 12.43)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.664E+014  hours   (3.61E+013 days)
    Half-Life from Model Lake : 9.452E+015  hours   (3.938E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       3.64e-010       0.891        1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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