ChemSpider 2D Image | 7-chloro-3-phenylquinoline-2,4-diol | C15H10ClNO2

7-chloro-3-phenylquinoline-2,4-diol

  • Molecular FormulaC15H10ClNO2
  • Average mass271.698 Da
  • Monoisotopic mass271.040009 Da
  • ChemSpider ID2064721

More details:

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

2(1H)-Quinolinone, 7-chloro-4-hydroxy-3-phenyl- [ACD/Index Name]
2,4-quinolinediol, 7-chloro-3-phenyl-
28563-19-1 [RN]
7-Chlor-4-hydroxy-3-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
7-chloro-3-phenylquinoline-2,4-diol
7-Chloro-4-hydroxy-3-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-Chloro-4-hydroxy-3-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
7-Chloro-4-hydroxy-3-phenylquinolin-2(1H)-one
3-phenyl-4-hydroxy-7-chloroquinolin-2(1H)-one
7-chloro-2-hydroxy-3-phenyl-1,4-dihydroquinolin-4-one
More...

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

Mdl 104653 [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: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 254.5±28.7 °C
Index of Refraction: 1.682
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 15.85
ACD/KOC (pH 5.5): 106.51
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.09
Polar Surface Area: 49 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 191.2±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  831
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.91 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 :   6.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -10.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9543
   Biowin2 (Non-Linear Model)     :   0.7051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2767
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2600
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 12.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  0.324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.5907 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.7
      Log Koc:  2.264 

 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 = 0.501 (BCF = 3.173)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+009  hours   (5.984E+007 days)
    Half-Life from Model Lake : 1.567E+010  hours   (6.528E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000663        1.65         1000       
   Water     31.8            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement