ChemSpider 2D Image | 4-Chloro-2-[(8-quinolinylamino)methyl]phenol | C16H13ClN2O

4-Chloro-2-[(8-quinolinylamino)methyl]phenol

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID826507

More details:

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

2-[(8-Chinolinylamino)methyl]-4-chlorphenol [German] [ACD/IUPAC Name]
4-Chloro-2-[(8-quinoléinylamino)méthyl]phénol [French] [ACD/IUPAC Name]
4-Chloro-2-[(8-quinolinylamino)methyl]phenol [ACD/IUPAC Name]
Phenol, 4-chloro-2-[(8-quinolinylamino)methyl]- [ACD/Index Name]
4-Chloro-2-(quinolin-8-ylaminomethyl)-phenol
4-chloro-2-[(8-quinolylamino)methyl]phenol
4-chloro-2-[(quinolin-8-ylamino)methyl]phenol
4-CHLORO-2-{[(QUINOLIN-8-YL)AMINO]METHYL}PHENOL
731831-60-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

BAS 05346775 [DBID]
ZINC00553570 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 481.1±40.0 °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: 244.8±27.3 °C
    Index of Refraction: 1.734
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 920.09
    ACD/KOC (pH 5.5): 4570.36
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 929.59
    ACD/KOC (pH 7.4): 4617.57
    Polar Surface Area: 45 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 207.3±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  16.51
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -12.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3116
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2040
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6295
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 17.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  2.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.6812 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.75E+005
      Log Koc:  5.677 

 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 = 2.492 (BCF = 310.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.976E+011  hours   (1.24E+010 days)
    Half-Life from Model Lake : 3.246E+012  hours   (1.353E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.4e-007        1.16         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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