ChemSpider 2D Image | 3-Amino-6-bromo-4-(2-pyridinyl)-2(1H)-quinolinone | C14H10BrN3O

3-Amino-6-bromo-4-(2-pyridinyl)-2(1H)-quinolinone

  • Molecular FormulaC14H10BrN3O
  • Average mass316.153 Da
  • Monoisotopic mass315.000702 Da
  • ChemSpider ID10512764

More details:






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

2(1H)-Quinolinone, 3-amino-6-bromo-4-(2-pyridinyl)- [ACD/Index Name]
3-Amino-6-brom-4-(2-pyridinyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Amino-6-bromo-4-(2-pyridinyl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Amino-6-bromo-4-(2-pyridinyl)-2(1H)-quinolinone [ACD/IUPAC Name]
77616-97-8 [RN]
[77616-97-8]
3-amino-6-bromo-4-(2-pyridyl)-1H-quinolin-2-one
3-AMINO-6-BROMO-4-(PYRIDIN-2-YL)-1H-QUINOLIN-2-ONE
3-Amino-6-bromo-4-(pyridin-2-yl)quinolin-2(1H)-one
3-amino-6-bromo-4-pyridin-2-yl-1H-quinolin-2-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 534.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.20
ACD/KOC (pH 5.5): 326.22
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.42
ACD/KOC (pH 7.4): 369.65
Polar Surface Area: 68 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 199.2±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-010  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  3229
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7646e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -14.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6961
   Biowin2 (Non-Linear Model)     :   0.2698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1206  (months      )
   Biowin4 (Primary Survey Model) :   3.4681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1223
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4186
 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):  1.01E-005 Pa (7.59E-008 mm Hg)
  Log Koa (Koawin est  ): 15.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9426 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.294 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3000
      Log Koc:  3.477 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+013  hours   (6.542E+011 days)
    Half-Life from Model Lake : 1.713E+014  hours   (7.137E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.25e-008       0.882        1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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