ChemSpider 2D Image | Hydron III | C9H6N2O2

Hydron III

  • Molecular FormulaC9H6N2O2
  • Average mass174.156 Da
  • Monoisotopic mass174.042923 Da
  • ChemSpider ID18030

More details:






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

222-650-6 [EINECS]
5-Nitroso-8-chinolinol [German] [ACD/IUPAC Name]
5-Nitroso-8-quinoléinol [French] [ACD/IUPAC Name]
5-Nitroso-8-quinolinol [ACD/IUPAC Name]
5-nitrosoquinolin-8-ol
8-Quinolinol, 5-nitroso- [ACD/Index Name]
Hydron III
"8-QUINOLINOL, 5-NITROSO-"
[3565-26-2]
3565-26-2 [RN]
More...

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

AIDS123971 [DBID]
AIDS-123971 [DBID]
BRN 0135353 [DBID]
NCI60_003678 [DBID]
NCIMech_000145 [DBID]
NSC 3852 [DBID]
NSC3852 [DBID]
RMH-79 [DBID]
ZINC04272040 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Deacetylases Tocris Bioscience 2521
      Enzymes Tocris Bioscience 2521
      Histone deacetylase inhibitor Tocris Bioscience 2521
      Histone deacetylase inhibitor. Causes cell differentiation and antiproliferative activity in MCF-7 human breast cancer cells in vitro and displays antitumor activity in vivo. Tocris Bioscience 2521
      Histone Deacetylases Tocris Bioscience 2521

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 197.7±24.6 °C
Index of Refraction: 1.675
Molar Refractivity: 46.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.26
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 124.4±7.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  1.097e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -10.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7804
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2993
   Biowin6 (MITI Non-Linear Model):   0.1958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 12.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  0.271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7653 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9705
      Log Koc:  3.987 

 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 = 0.480 (BCF = 3.02)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+009  hours   (4.293E+007 days)
    Half-Life from Model Lake : 1.124E+010  hours   (4.683E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.57e-005       3.53         1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 655 hr




                    

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