ChemSpider 2D Image | 1H-Isoindol-1-one | C8H5NO

1H-Isoindol-1-one

  • Molecular FormulaC8H5NO
  • Average mass131.131 Da
  • Monoisotopic mass131.037109 Da
  • ChemSpider ID165966

More details:






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

1H-Isoindol-1-on [German] [ACD/IUPAC Name]
1H-Isoindol-1-one [ACD/Index Name] [ACD/IUPAC Name]
1H-Isoindol-1-one [French] [ACD/Index Name] [ACD/IUPAC Name]
1-oxoisoindole
45738-06-5 [RN]
5434-52-6 [RN]
CHEMBL352926
Isoindol-1-one
isoindolone
MFCD09991702

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

Density: 1.2±0.1 g/cm3
Boiling Point: 278.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 112.1±28.0 °C
Index of Refraction: 1.640
Molar Refractivity: 38.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.51
ACD/KOC (pH 5.5): 118.06
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.51
ACD/KOC (pH 7.4): 118.06
Polar Surface Area: 29 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 106.1±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00227  (Modified Grain method)
    Subcooled liquid VP: 0.00634 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):  4891
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2602.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.008E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -4.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6851
   Biowin2 (Non-Linear Model)     :   0.7589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.3735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  0.845 Pa (0.00634 mm Hg)
  Log Koa (Koawin est  ): 6.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  3.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  2.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4586 E-12 cm3/molecule-sec
      Half-Life =     1.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 0.445 (BCF = 2.785)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1290  hours   (53.77 days)
    Half-Life from Model Lake : 1.417E+004  hours   (590.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.7             47           1000       
   Water     35.8            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 434 hr




                    

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