ChemSpider 2D Image | 7-chloro-3-[3-(4-methoxybenzyl)phenyl]quinoline-2,4-diol | C23H18ClNO3

7-chloro-3-[3-(4-methoxybenzyl)phenyl]quinoline-2,4-diol

  • Molecular FormulaC23H18ClNO3
  • Average mass391.847 Da
  • Monoisotopic mass391.097534 Da
  • ChemSpider ID8040977

More details:






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

4(1H)-Quinolinone, 7-chloro-2-hydroxy-3-[3-[(4-methoxyphenyl)methyl]phenyl]- [ACD/Index Name]
7-Chlor-2-hydroxy-3-[3-(4-methoxybenzyl)phenyl]-4(1H)-chinolinon [German] [ACD/IUPAC Name]
7-Chloro-2-hydroxy-3-[3-(4-méthoxybenzyl)phényl]-4(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-Chloro-2-hydroxy-3-[3-(4-methoxybenzyl)phenyl]-4(1H)-quinolinone [ACD/IUPAC Name]
7-chloro-3-[3-(4-methoxybenzyl)phenyl]quinoline-2,4-diol
3-[3-(4-methoxybenzyl)phenyl]-4-hydroxy-7-chloroquinolin-2(1h)-one
7-Chloro-4-hydroxy-3-[3-(4-methoxy-benzyl)-phenyl]-1H-quinolin-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 302.0±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 3367.46
ACD/KOC (pH 5.5): 8124.52
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 62.39
ACD/KOC (pH 7.4): 150.52
Polar Surface Area: 59 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 294.6±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-014  (Modified Grain method)
    Subcooled liquid VP: 2.87E-012 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):  2.556
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9556
   Biowin2 (Non-Linear Model)     :   0.5478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1890  (months      )
   Biowin4 (Primary Survey Model) :   3.3409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0839
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2678
 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):  3.83E-010 Pa (2.87E-012 mm Hg)
  Log Koa (Koawin est  ): 16.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+003 
       Octanol/air (Koa) model:  7.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.2749 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.390830 E-17 cm3/molecule-sec
      Half-Life =     0.479 Days (at 7E11 mol/cm3)
      Half-Life =     11.504 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8922
      Log Koc:  3.950 

 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 = 2.121 (BCF = 132.1)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.274E+011  hours   (1.364E+010 days)
    Half-Life from Model Lake : 3.572E+012  hours   (1.488E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00679         1.38         1000       
   Water     9.82            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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