ChemSpider 2D Image | 8-(4-Bromophenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one | C16H12BrNO3

8-(4-Bromophenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

  • Molecular FormulaC16H12BrNO3
  • Average mass346.175 Da
  • Monoisotopic mass345.000061 Da
  • ChemSpider ID2795080

More details:

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

1,3-Dioxolo[4,5-g]quinolin-6(5H)-one, 8-(4-bromophenyl)-7,8-dihydro- [ACD/Index Name]
8-(4-Bromophényl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinoléin-6(5H)-one [French] [ACD/IUPAC Name]
8-(4-Bromophenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one [ACD/IUPAC Name]
8-(4-Bromphenyl)-7,8-dihydro[1,3]dioxolo[4,5-g]chinolin-6(5H)-on [German] [ACD/IUPAC Name]
8-(4-bromophenyl)-5,7,8-trihydro-2H-1,3-dioxolano[4,5-g]quinolin-6-one

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

EU-0058322 [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: 471.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.1±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 452.48
ACD/KOC (pH 5.5): 2769.90
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.52
ACD/KOC (pH 7.4): 2770.20
Polar Surface Area: 48 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 220.3±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  63.11
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -11.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5213
   Biowin2 (Non-Linear Model)     :   0.1806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1001  (months      )
   Biowin4 (Primary Survey Model) :   3.3976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.0804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7050
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0925 E-12 cm3/molecule-sec
      Half-Life =     0.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296
      Log Koc:  2.471 

 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 = 1.111 (BCF = 12.92)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+010  hours   (5.142E+008 days)
    Half-Life from Model Lake : 1.346E+011  hours   (5.609E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       5.99e-006       21.2         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement