ChemSpider 2D Image | 7-((2-(3,5-dibromo-4-hydroxyphenyl)ethyl)amino)-5,8-quinolinedione | C17H12Br2N2O3

7-((2-(3,5-dibromo-4-hydroxyphenyl)ethyl)amino)-5,8-quinolinedione

  • Molecular FormulaC17H12Br2N2O3
  • Average mass452.097 Da
  • Monoisotopic mass449.921448 Da
  • ChemSpider ID338129

More details:






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

5,8-Quinolinedione, 7-[[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]amino]- [ACD/Index Name]
7-((2-(3,5-dibromo-4-hydroxyphenyl)ethyl)amino)-5,8-quinolinedione
7-{[2-(3,5-Dibrom-4-hydroxyphenyl)ethyl]amino}-5,8-chinolindion [German] [ACD/IUPAC Name]
7-{[2-(3,5-Dibromo-4-hydroxyphényl)éthyl]amino}-5,8-quinoléinedione [French] [ACD/IUPAC Name]
7-{[2-(3,5-Dibromo-4-hydroxyphenyl)ethyl]amino}-5,8-quinolinedione [ACD/IUPAC Name]
382605-72-3 [RN]
5,8-Quinolinedione, 7-[[2-(3,5-dibromo-4-hydroxyphenyl) ethyl]amino]-

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

NCGC00014973 [DBID]
NCI60_023845 [DBID]
NCIStruc1_001708 [DBID]
NCIStruc2_001928 [DBID]
NSC668394 [DBID]
NSC-668394 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.729
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.00
ACD/KOC (pH 5.5): 1525.18
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 58.91
ACD/KOC (pH 7.4): 451.49
Polar Surface Area: 79 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 239.5±5.0 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.61E-010 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):  50.9
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.033 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -17.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4950
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6749  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3049
 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):  4.81E-008 Pa (3.61E-010 mm Hg)
  Log Koa (Koawin est  ): 21.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.3 
       Octanol/air (Koa) model:  5.07E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8239 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9506
      Log Koc:  3.978 

 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 = 0.802 (BCF = 6.339)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+016  hours   (1.206E+015 days)
    Half-Life from Model Lake : 3.158E+017  hours   (1.316E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       2.85e-010       3.04         1000       
   Water     4.68            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.602           3.89e+004    0          
     Persistence Time: 7.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement