ChemSpider 2D Image | 8-Chloro-2-phenyl[1,3]oxazolo[4,5-c]quinolin-4-ol | C16H9ClN2O2

8-Chloro-2-phenyl[1,3]oxazolo[4,5-c]quinolin-4-ol

  • Molecular FormulaC16H9ClN2O2
  • Average mass296.708 Da
  • Monoisotopic mass296.035248 Da
  • ChemSpider ID343425

More details:

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

8-Chlor-2-phenyl[1,3]oxazolo[4,5-c]chinolin-4(5H)-on [German] [ACD/IUPAC Name]
8-Chloro-2-phényl[1,3]oxazolo[4,5-c]quinoléin-4(5H)-one [French] [ACD/IUPAC Name]
8-Chloro-2-phenyl[1,3]oxazolo[4,5-c]quinolin-4(5H)-one [ACD/IUPAC Name]
8-Chloro-2-phenyl[1,3]oxazolo[4,5-c]quinolin-4-ol
Oxazolo[4,5-c]quinolin-4(5H)-one, 8-chloro-2-phenyl- [ACD/Index Name]
12-chloro-4-phenyl-3-oxa-5,8-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-7-one
9-Chlor-2-phenyl-oxazolo(4,5-c)quinolin-4-one

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

AIDS148601 [DBID]
AIDS-148601 [DBID]
Maybridge4_002064 [DBID]
NCI60_029040 [DBID]
NSC681287 [DBID]
ZINC00163452 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 358.19
ACD/KOC (pH 5.5): 2343.33
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 356.47
ACD/KOC (pH 7.4): 2332.07
Polar Surface Area: 55 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 211.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-010  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  8.261
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.247E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8331
   Biowin2 (Non-Linear Model)     :   0.8074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3381  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0168
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2260
 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):  7.69E-006 Pa (5.77E-008 mm Hg)
  Log Koa (Koawin est  ): 15.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5001 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.358 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.215830 E-17 cm3/molecule-sec
      Half-Life =     0.517 Days (at 7E11 mol/cm3)
      Half-Life =     12.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.285E+004
      Log Koc:  4.516 

 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 = 2.177 (BCF = 150.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+010  hours   (4.219E+008 days)
    Half-Life from Model Lake : 1.105E+011  hours   (4.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.6e-005        2.23         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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