ChemSpider 2D Image | 7-Amino-5-chloro-8-quinolinol | C9H7ClN2O

7-Amino-5-chloro-8-quinolinol

  • Molecular FormulaC9H7ClN2O
  • Average mass194.618 Da
  • Monoisotopic mass194.024689 Da
  • ChemSpider ID369562

More details:






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

7-Amino-5-chlor-8-chinolinol [German] [ACD/IUPAC Name]
7-Amino-5-chloro-8-quinoléinol [French] [ACD/IUPAC Name]
7-Amino-5-chloro-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 7-amino-5-chloro- [ACD/Index Name]
18471-93-7 [RN]
18472-08-7 [RN]
5-chloro-7-amino-8-hydroxyquinoline
5-chloro-7-aminoquinolin-8-ol
7-amino-5-chlor-chinolin8-ol
7-amino-5-chloroquinolin-8-ol
More...

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

A4140/0176448 [DBID]
NSC92216 [DBID]
ZERO/004989 [DBID]
ZINC01598070 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 400.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 195.9±28.7 °C
Index of Refraction: 1.759
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.70
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.54
Polar Surface Area: 59 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 75.8±3.0 dyne/cm
Molar Volume: 129.4±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-005 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):  3029
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   6.58E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3545
   Biowin2 (Non-Linear Model)     :   0.0590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0787
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1450
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 13.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  7.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.6455 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8304
      Log Koc:  3.919 

 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 = 0.370 (BCF = 2.345)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.241E+010  hours   (5.172E+008 days)
    Half-Life from Model Lake : 1.354E+011  hours   (5.642E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8.15e-007       1.5          1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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