ChemSpider 2D Image | 5-Formylindole | C9H7NO

5-Formylindole

  • Molecular FormulaC9H7NO
  • Average mass145.158 Da
  • Monoisotopic mass145.052765 Da
  • ChemSpider ID512041

More details:






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

1196-69-6 [RN]
1H-Indol-5-carbaldehyd [German] [ACD/IUPAC Name]
1H-Indole-5-carbaldehyde [ACD/IUPAC Name]
1H-Indole-5-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Indole-5-carboxaldehyde [ACD/Index Name]
5-Formylindole
Indole-5-carboxaldehyde
[1196-69-6] [RN]
1196-69-6?
1H-INDOLE-5-CARBALDEHYDE|1H-INDOLE-5-CARBALDEHYDE
More...

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

MFCD02093664 [DBID]
513830_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02389301 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-06385]
    • Safety:

      20/21/22 Novochemy [NC-06385]
      20/21/36/37/39 Novochemy [NC-06385]
      26-37 Alfa Aesar B25517
      26-37-60 Alfa Aesar B25517
      36/37/38 Alfa Aesar B25517
      GHS07 Biosynth I-2203
      GHS07; GHS09 Novochemy [NC-06385]
      H302; H317; H319 Biosynth I-2203
      H315-H319-H335 Alfa Aesar B25517
      H332; H403 Novochemy [NC-06385]
      IRRITANT Matrix Scientific 020964
      Irritant/Keep Cold SynQuest 4H15-1-10, 63653
      Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 4H15-1-10
      P261; P280; P301+P312; P302+P352; P305+P351+P338 Biosynth I-2203
      P280g-P305+P351+P338 Alfa Aesar B25517
      P332+P313; P305+P351+P338 Novochemy [NC-06385]
      Warning Alfa Aesar B25517
      Warning Biosynth I-2203
      Warning Novochemy [NC-06385]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25517
      Xn Novochemy [NC-06385]
  • Gas Chromatography

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: 1.56
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.05
ACD/KOC (pH 5.5): 253.82
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.05
ACD/KOC (pH 7.4): 253.82
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

 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):  0.00043  (Modified Grain method)
    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):  2442
       log Kow used: 1.77 (estimated)
       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:
       Aldehydes

 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]:  3.363E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.814
      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  ): 8.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.0126 

 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    :  196.7
      Log Koc:  2.294 

 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 = 0.664 (BCF = 4.618)
       log Kow used: 1.77 (estimated)

 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:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.124           2.7          1000       
   Water     29.1            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 537 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.77

 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):  0.00043  (Modified Grain method)
    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):  2442
       log Kow used: 1.77 (estimated)
       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:
       Aldehydes

 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]:  3.363E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.814
      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  ): 8.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.0126 

 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    :  196.7
      Log Koc:  2.294 

 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 = 0.664 (BCF = 4.618)
       log Kow used: 1.77 (estimated)

 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:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.124           2.7          1000       
   Water     29.1            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 537 hr




                    

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