Isatin C8H5NO2 structure

C8H5NO2 structure
Molecular Formula C8H5NO2
Average mass 147.131 Da
Density 1.4±0.1 g/cm3
Boiling Point 360.3±52.0 °C at 760 mmHg
Flash Point 171.7±30.7 °C
Molar Refractivity 39.1±0.5 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 57.4±7.0 dyne/cm
Molar Volume 103.5±7.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      orange-red powder or crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 300 mg kg-1, IPR-MUS LD50 563 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/37/38 LKT Labs
      [I7302]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12468
      GHS07 Biosynth I-7800
      H302; H315; H319; H335 Biosynth I-7800
      H315 H319 H335 LKT Labs
      [I7302]
      IRRITANT Matrix Scientific 073531
      None LKT Labs
      [I7302]
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth I-7800
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth I-7800
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A12468
      Xi Abblis Chemicals AB1002676
      Xi LKT Labs
      [I7302]
  • Gas Chromatography
    • Retention Index (Kovats):

      1381 (estimated with error: 89) NIST Spectra mainlib_63709, replib_52720, replib_186855, replib_229356
      1712 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 91565; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1712 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 91565; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 360.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.1±6.0 kJ/mol
Flash Point: 171.7±30.7 °C
Index of Refraction: 1.679
Molar Refractivity: 39.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.19
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.42
Polar Surface Area: 50 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 103.5±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) = 0.45
 Log Kow (Exper. database match) = 0.83
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): 127.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.56E-006 (Modified Grain method)
 MP (exp database): 203 dec deg C
 Subcooled liquid VP: 0.000119 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): 1.527e+004
 log Kow used: 0.83 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.21E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.978E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.83 (exp database)
 Log Kaw used: -9.044 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.874
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8876
 Biowin2 (Non-Linear Model) : 0.9737
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8198 (weeks )
 Biowin4 (Primary Survey Model) : 3.8409 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4339
 Biowin6 (MITI Non-Linear Model): 0.4121
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1135
 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): 0.0159 Pa (0.000119 mm Hg)
 Log Koa (Koawin est ): 9.874
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000189 
 Octanol/air (Koa) model: 0.00184 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00678 
 Mackay model : 0.0149 
 Octanol/air (Koa) model: 0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.8866 E-12 cm3/molecule-sec
 Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.301 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: 0.83 (expkow database)

 Volatilization from Water:
 Henry LC: 2.21E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.213E+007 hours (1.339E+006 days)
 Half-Life from Model Lake : 3.506E+008 hours (1.461E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.000529 6.6 1000 
 Water 35.8 360 1000 
 Soil 64.1 720 1000 
 Sediment 0.0697 3.24e+003 0 
 Persistence Time: 600 hr




 

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