3-Formylindole C9H7NO structure

C9H7NO structure
Molecular Formula C9H7NO
Average mass 145.158 Da
Density 1.3±0.1 g/cm3
Boiling Point 339.1±15.0 °C at 760 mmHg
Flash Point 166.8±27.8 °C
Molar Refractivity 45.3±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 59.8±3.0 dyne/cm
Molar Volume 113.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15330
      GHS07 Biosynth I-2200
      GHS07; GHS09 Novochemy
      H302; H317; H319 Biosynth I-2200
      H332; H403 Novochemy
      Irritant SynQuest 4H15-1-N4, 68758
      P261; P280; P301+P312; P302+P352; P305+P351+P338 Biosynth I-2200
      P332+P313; P305+P351+P338 Novochemy
      Warning Biosynth I-2200
      Warning Novochemy
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A15330
      Xn Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1452 (estimated with error: 89) NIST Spectra mainlib_230950, replib_286993, replib_297592, replib_188070
    • Retention Index (Normal Alkane):

      1786.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 5 m; Column type: Packed; Heat rate: 0.85 K/min; Start T: 100 C; End T: 300 C; CAS no: 487898; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom P (100-120 mesh); Data type: Normal alkane RI; Authors: van Binst, G.; Dewaersegger, L.; Martin, R.H., Application de la Chromatographie en Phase Gazeuse A L’Etude des Produits de Pyrolyse D’alcoides Indoliques. II. Interpretation des Pyrogrammes et Discussion, J. Chromatogr., 25, 1966, 15-28.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 339.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 166.8±27.8 °C
Index of Refraction: 1.729
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.18
ACD/KOC (pH 5.5): 255.33
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.18
ACD/KOC (pH 7.4): 255.33
Polar Surface Area: 33 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 113.5±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) = 1.77
 Log Kow (Exper. database match) = 1.68
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 306.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 78.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.2E-005 (Modified Grain method)
 MP (exp database): 196.5 deg C
 Subcooled liquid VP: 0.0014 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): 2927
 log Kow used: 1.68 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1961.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.21E-009 atm-m3/mole
 Group Method: 1.04E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.436E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (exp database)
 Log Kaw used: -7.044 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.724
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9631
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9007 (weeks )
 Biowin4 (Primary Survey Model) : 3.8349 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7328
 Biowin6 (MITI Non-Linear Model): 0.8428
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4815
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.187 Pa (0.0014 mm Hg)
 Log Koa (Koawin est ): 8.724
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.61E-005 
 Octanol/air (Koa) model: 0.00013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00058 
 Mackay model : 0.00128 
 Octanol/air (Koa) model: 0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 94.9905 E-12 cm3/molecule-sec
 Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.351 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 200.8
 Log Koc: 2.303 

 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 = 0.594 (BCF = 3.923)
 log Kow used: 1.68 (expkow database)

 Volatilization from Water:
 Henry LC: 1.04E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.783E+004 hours (2826 days)
 Half-Life from Model Lake : 7.4E+005 hours (3.084E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.04 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 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 0.127 2.7 1000 
 Water 30.3 360 1000 
 Soil 69.5 720 1000 
 Sediment 0.0804 3.24e+003 0 
 Persistence Time: 528 hr


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