ChemSpider 2D Image | 2-(2-Bromophenyl)[1,3]oxazolo[4,5-c]quinolin-4(5H)-one | C16H9BrN2O2

2-(2-Bromophenyl)[1,3]oxazolo[4,5-c]quinolin-4(5H)-one

  • Molecular FormulaC16H9BrN2O2
  • Average mass341.159 Da
  • Monoisotopic mass339.984741 Da
  • ChemSpider ID725716

More details:

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

2-(2-Bromophényl)[1,3]oxazolo[4,5-c]quinoléin-4(5H)-one [French] [ACD/IUPAC Name]
2-(2-Bromophenyl)[1,3]oxazolo[4,5-c]quinolin-4(5H)-one [ACD/IUPAC Name]
2-(2-Bromphenyl)[1,3]oxazolo[4,5-c]chinolin-4(5H)-on [German] [ACD/IUPAC Name]
Oxazolo[4,5-c]quinolin-4(5H)-one, 2-(2-bromophenyl)- [ACD/Index Name]
2-(2-Bromo-phenyl)-5H-oxazolo[4,5-c]quinolin-4-one

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

BAS 00219350 [DBID]
ZINC00354097 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 445.42
ACD/KOC (pH 5.5): 2739.00
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 445.00
ACD/KOC (pH 7.4): 2736.43
Polar Surface Area: 55 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 216.1±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.1939
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.848E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6845
   Biowin2 (Non-Linear Model)     :   0.3022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0533
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4952
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4456 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.523E+004
      Log Koc:  4.402 

 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 = 2.403 (BCF = 253)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+009  hours   (9.663E+007 days)
    Half-Life from Model Lake :  2.53E+010  hours   (1.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000132        8.16         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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