ChemSpider 2D Image | 124854 | C9H7NO2

124854

  • Molecular FormulaC9H7NO2
  • Average mass161.157 Da
  • Monoisotopic mass161.047684 Da
  • ChemSpider ID6602

More details:






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

124854
1677-36-7 [RN]
2(1H)-Quinolinone, 4-hydroxy- [ACD/Index Name]
2,4-didydroxyquinoline
2,4-Dihydroxyquinoline
201-711-0 [EINECS]
4-Hydroxy-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-Hydroxy-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-Hydroxy-2(1H)-quinolinone [ACD/IUPAC Name]
4-Hydroxycarbostyril
More...

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

MFCD00277932 [DBID]
N58HX8G9CN [DBID]
37635_FLUKA [DBID]
AC-907/25014240 [DBID]
AIDS020559 [DBID]
AIDS-020559 [DBID]
BAS 00388178 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
Maybridge1_006493 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 408.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 201.0±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.53
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 117.1±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-007  (Modified Grain method)
    Subcooled liquid VP: 8.17E-006 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):  3.031e+004
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4733.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.394E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -9.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6026
   Biowin2 (Non-Linear Model)     :   0.3724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3929
   Biowin6 (MITI Non-Linear Model):   0.2677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1561
 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):  0.00109 Pa (8.17E-006 mm Hg)
  Log Koa (Koawin est  ): 9.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  0.000959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0905 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.0713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2756 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.617E+007  hours   (1.924E+006 days)
    Half-Life from Model Lake : 5.036E+008  hours   (2.098E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000415        4.36         1000       
   Water     37.7            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr




                    

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