ChemSpider 2D Image | Oxindole | C8H7NO


  • Molecular FormulaC8H7NO
  • Average mass133.147 Da
  • Monoisotopic mass133.052765 Da
  • ChemSpider ID284794

More details:

Featured data source

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

1,3-Dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1,3-Dihydro-2H-indol-2-one [ACD/IUPAC Name]
1,3-Dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1,3-dihydro- [ACD/Index Name]
3H-Indol-2-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
3H-Indol-2-ol [ACD/Index Name] [ACD/IUPAC Name]
3H-Indol-2-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
59-48-3 [RN]

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

CHEBI:31697 [DBID]
57260_FLUKA [DBID]
AH-034/32845032 [DBID]
C12312 [DBID]
MFCD00005711 [DBID]
NSC 274863 [DBID]
NSC274863 [DBID]
ZINC00058282 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 312.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 190.0±18.0 °C
Index of Refraction: 1.640
Molar Refractivity: 38.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 48.54
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 48.17
Polar Surface Area: 33 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) =  1.04
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-005  (Modified Grain method)
    MP  (exp database):  128 deg C
    BP  (exp database):  227 @ 23 mm Hg deg C
    Subcooled liquid VP: 0.00079 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):  9128
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4483.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -7.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9490
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4198
   Biowin6 (MITI Non-Linear Model):   0.4809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2353
 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):  0.105 Pa (0.00079 mm Hg)
  Log Koa (Koawin est  ): 8.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-005 
       Octanol/air (Koa) model:  3.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.00306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5756 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.64
      Log Koc:  1.620 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  2.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.989E+005  hours   (1.246E+004 days)
    Half-Life from Model Lake : 3.261E+006  hours   (1.359E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0485          16.5         1000       
   Water     33.4            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 609 hr


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