ChemSpider 2D Image | MFCD00034449 | C15H11ClN2O

MFCD00034449

  • Molecular FormulaC15H11ClN2O
  • Average mass270.714 Da
  • Monoisotopic mass270.056000 Da
  • ChemSpider ID194773

More details:

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

4-((7-Chloroquinolin-4-yl)amino)phenol
4-[(7-Chlor-4-chinolinyl)amino]phenol [German] [ACD/IUPAC Name]
4-[(7-Chloro-4-quinoléinyl)amino]phénol [French] [ACD/IUPAC Name]
4-[(7-Chloro-4-quinolinyl)amino]phenol [ACD/IUPAC Name]
4-[(7-Chloroquinolin-4-yl)amino]phenol
7-Chloro-4-(4-hydroxyanilino)quinoline
81099-86-7 [RN]
MFCD00034449
Phenol, 4-[(7-chloro-4-quinolinyl)amino]- [ACD/Index Name]
TCMDC-125528
More...

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

AG-690/11352193 [DBID]
BIM-0029112.P001 [DBID]
CBMicro_029120 [DBID]
NSC12488 [DBID]
NSC130792 [DBID]
ZINC00323854 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.743836451 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point: 439.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 219.4±25.9 °C
Index of Refraction: 1.745
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 309.57
ACD/KOC (pH 5.5): 1976.65
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 387.68
ACD/KOC (pH 7.4): 2475.39
Polar Surface Area: 45 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 193.2±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 4.52E-007 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):  30.1
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3183
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1066
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6222
 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):  6.03E-005 Pa (4.52E-007 mm Hg)
  Log Koa (Koawin est  ): 15.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0498 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3703 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.611E+004
      Log Koc:  4.749 

 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 = 1.806 (BCF = 63.93)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.353E+010  hours   (3.897E+009 days)
    Half-Life from Model Lake :  1.02E+012  hours   (4.251E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.6e-007        1.61         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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