ChemSpider 2D Image | 8(2H)-Isoquinolinone | C9H7NO

8(2H)-Isoquinolinone

  • Molecular FormulaC9H7NO
  • Average mass145.158 Da
  • Monoisotopic mass145.052765 Da
  • ChemSpider ID304743

More details:

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

8(2H)-Isochinolinon [German] [ACD/IUPAC Name]
8(2H)-Isoquinoléinone [French] [ACD/IUPAC Name]
8(2H)-Isoquinolinone [ACD/Index Name] [ACD/IUPAC Name]
14476-77-8 [RN]
2-(dihydroxymethyl)-2,5-dihydrofuran-2,5-diol
3482-14-2 [RN]
8-Hydroxyisoquinoline
8-Isoquinolinol [ACD/Index Name] [ACD/IUPAC Name]
Isoquinolin-8-ol

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

NSC400234 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 427.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 213.2±24.2 °C
Index of Refraction: 1.642
Molar Refractivity: 42.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.96
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.97
Polar Surface Area: 29 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 117.9±5.0 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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00211  (Modified Grain method)
    Subcooled liquid VP: 0.00614 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):  5.588e+005
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.212E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -6.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8391
   Biowin2 (Non-Linear Model)     :   0.8326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4684
   Biowin6 (MITI Non-Linear Model):   0.2799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1803
 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):  0.819 Pa (0.00614 mm Hg)
  Log Koa (Koawin est  ): 7.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-006 
       Octanol/air (Koa) model:  2.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000293 
       Octanol/air (Koa) model:  0.000207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.1099 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.93
      Log Koc:  1.986 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.959E+005  hours   (8164 days)
    Half-Life from Model Lake : 2.138E+006  hours   (8.907E+004 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       0.0596          1.52         1000       
   Water     40.7            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0755          3.24e+003    0          
     Persistence Time: 491 hr

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