ChemSpider 2D Image | 2-Hydroxy-1,3(2H,4H)-isoquinolinedione | C9H7NO3

2-Hydroxy-1,3(2H,4H)-isoquinolinedione

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID448549

More details:






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

1,3(2H,4H)-Isoquinolinedione, 2-hydroxy- [ACD/Index Name]
2-Hydroxy-1,3(2H,4H)-isochinolindion [German] [ACD/IUPAC Name]
2-Hydroxy-1,3(2H,4H)-isoquinoléinedione [French] [ACD/IUPAC Name]
2-Hydroxy-1,3(2H,4H)-isoquinolinedione [ACD/IUPAC Name]
2-Hydroxyisoquinoline-1,3(2H,4H)-dione
[6890-08-0]
0N7
2-Hydroxy-1,2,3,4-tetrahydroisoquinoline-1,3-dione
2-Hydroxy-4H-isoquinoline-1,3-dione
6890-08-0 [RN]
More...

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

AIDS189862 [DBID]
AIDS-189862 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 382.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 185.3±28.7 °C
Index of Refraction: 1.670
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 38.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.51
Polar Surface Area: 58 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 117.3±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-010  (Modified Grain method)
    Subcooled liquid VP: 3.41E-008 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):  1.628e+005
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -9.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.7446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1623
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3326
 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):  4.55E-006 Pa (3.41E-008 mm Hg)
  Log Koa (Koawin est  ): 8.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  0.000207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.0163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1172 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.92
      Log Koc:  1.908 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.333E+007  hours   (3.889E+006 days)
    Half-Life from Model Lake : 1.018E+009  hours   (4.242E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00376         12.8         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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