Found 1085 results

Search term: DATA_SOURCE in ('BioBlocks Inc.')

ChemSpider 2D Image | 6-bromo-2-quinolone | C9H6BrNO

6-bromo-2-quinolone

  • Molecular FormulaC9H6BrNO
  • Average mass224.054 Da
  • Monoisotopic mass222.963272 Da
  • ChemSpider ID10691564

More details:






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

2(1H)-Quinolinone, 6-bromo- [ACD/Index Name]
2-Hydroxy-6-bromoquinoline
6-Brom-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Bromo-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Bromo-2(1H)-quinolinone [ACD/IUPAC Name]
6-BROMO-2(1H)-QUINOLONE
6-bromo-2-quinolone
6-Bromoquinolin-2(1H)-one
6-Bromoquinolin-2-ol
[1810-66-8]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 393.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 191.9±27.9 °C
Index of Refraction: 1.630
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.20
ACD/KOC (pH 5.5): 320.10
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.19
ACD/KOC (pH 7.4): 319.96
Polar Surface Area: 29 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 138.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-006  (Modified Grain method)
    Subcooled liquid VP: 6.09E-005 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):  424.8
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.227E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -7.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7407
   Biowin2 (Non-Linear Model)     :   0.6986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3760
   Biowin6 (MITI Non-Linear Model):   0.2428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1651
 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):  0.00812 Pa (6.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  0.00369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7748 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.636 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.4
      Log Koc:  2.095 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.32E+006  hours   (1.383E+005 days)
    Half-Life from Model Lake : 3.621E+007  hours   (1.509E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00238         6.06         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0998          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form