Found 1 result

Search term: FJKUOCCQEBLPNX (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 128737 | C9H7NO2

128737

  • Molecular FormulaC9H7NO2
  • Average mass161.157 Da
  • Monoisotopic mass161.047684 Da
  • ChemSpider ID13674

More details:






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

8-Hydroxyquinoline 1-oxide
1127-45-3 [RN]
128737
1-Oxyde de -8-quinoléinol [French] [ACD/IUPAC Name]
214-430-3 [EINECS]
8-Chinolinol-1-oxid [German] [ACD/IUPAC Name]
8-Hydroxyquinoline N-Oxide
8-Hydroxyquinoline-N-oxide
8-Quinolinol 1-oxide [ACD/IUPAC Name]
8-Quinolinol N-oxide
More...

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

TMI4LD989P [DBID]
122335_ALDRICH [DBID]
BRN 0128737 [DBID]
CCRIS 4451 [DBID]
CCRIS 4693 [DBID]
NSC 21656 [DBID]
NSC21656 [DBID]
UNII:TMI4LD989P [DBID]
UNII-TMI4LD989P [DBID]
ZINC00388136 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 382.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 185.2±25.7 °C
Index of Refraction: 1.628
Molar Refractivity: 44.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.10
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 46 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 125.7±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-006  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  2.488e+004
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6976.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.542E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.8340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8972  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3432
   Biowin6 (MITI Non-Linear Model):   0.2795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3442
 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):  0.00488 Pa (3.66E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000615 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.5505 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 0.210 (BCF = 1.623)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.105E+007  hours   (8.771E+005 days)
    Half-Life from Model Lake : 2.296E+008  hours   (9.568E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000792        1.29         1000       
   Water     33              360          1000       
   Soil      67              720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr




                    

Click to predict properties on the Chemicalize site






Advertisement