ChemSpider 2D Image | Isoquinolone | C9H7NO

Isoquinolone

  • Molecular FormulaC9H7NO
  • Average mass145.158 Da
  • Monoisotopic mass145.052765 Da
  • ChemSpider ID9864

More details:






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

1(2H)-Isochinolinon [German] [ACD/IUPAC Name]
1(2H)-Isoquinoléinone [French] [ACD/IUPAC Name]
1(2H)-ISOQUINOLINONE [ACD/Index Name] [ACD/IUPAC Name]
1-Isoquinolinol [ACD/Index Name] [ACD/IUPAC Name]
isocarbostyril
Isocarbostyril(1-hydroxyisoquinoline)
Isoquinolin-1(2H)-one
Isoquinolin-1-ol
isoquinolinone
Isoquinolone
More...

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

95EG3HGG1P [DBID]
AE-842/31875012 [DBID]
AI3-24277 [DBID]
AI3-62131 [DBID]
AIDS089763 [DBID]
AIDS-089763 [DBID]
BRN 0110926 [DBID]
C06324 [DBID]
CCRIS 2894 [DBID]
CCRIS 4693 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown powder Novochemy [NC-02135]
      Not Available Novochemy [NC-45996]
    • Safety:

      20/21/22 Novochemy [NC-45996]
      20/21/36/37/39 Novochemy [NC-02135] , [NC-45996]
      26-37 Alfa Aesar H29124
      36/37/38 Alfa Aesar H29124
      36/37/38 Novochemy [NC-02135]
      GHS07; GHS09 Novochemy [NC-02135] , [NC-45996]
      H304; H332 Novochemy [NC-02135]
      H315-H319-H335 Alfa Aesar H29124
      H332; H403 Novochemy [NC-45996]
      IRRITANT Matrix Scientific 071269, 073488
      Irritant/Air Sensitive/Store under Argon SynQuest 4H56-1-258
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45996]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H29124
      P332+P313; P305+P351+P338 Novochemy [NC-02135]
      R22 Novochemy [NC-02135]
      R52/2345 Novochemy [NC-45996]
      TBC SynQuest 4H56-1-258
      Warning Alfa Aesar H29124
      Warning Novochemy [NC-02135] , [NC-45996]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H29124
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 199.5±21.2 °C
Index of Refraction: 1.691
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 33 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 115.2±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-006  (Modified Grain method)
    MP  (exp database):  212.5 deg C
    Subcooled liquid VP: 0.000334 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):  4842
       log Kow used: 1.42 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  476 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3977.2 mg/L
    Wat Sol (Exper. database match) =  476.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8886
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8242  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.4399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2606
 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):  0.0445 Pa (0.000334 mm Hg)
  Log Koa (Koawin est  ): 8.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-005 
       Octanol/air (Koa) model:  9.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00243 
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  0.00724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0111 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.130 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144
      Log Koc:  2.158 

 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 = 0.396 (BCF = 2.491)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.077E+005  hours   (1.699E+004 days)
    Half-Life from Model Lake : 4.448E+006  hours   (1.853E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0353          4.24         1000       
   Water     30.8            360          1000       
   Soil      69.1            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 615 hr




                    

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