ChemSpider 2D Image | 3-Indoleacetamide | C10H10N2O


  • Molecular FormulaC10H10N2O
  • Average mass174.199 Da
  • Monoisotopic mass174.079315 Da
  • ChemSpider ID386

More details:

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

1H-Indole-3-acetamide [ACD/Index Name]
1H-Indole-3-ethanimidic acid [ACD/Index Name]
2-(1H-Indol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)acetamide [ACD/IUPAC Name]
2-(1H-Indol-3-yl)acétamide [French] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)ethanimidsäure [German] [ACD/IUPAC Name]
212-904-4 [EINECS]

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

NSC 1969 [DBID]
AIDS019635 [DBID]
AIDS-019635 [DBID]
BR-43401 [DBID]
C02693 [DBID]
CHEBI:16031 [DBID]
CPD-237 [DBID]
I-0900 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30830]
    • Safety:

      20/21/22 Novochemy [NC-30830]
      20/21/36/37/39 Novochemy [NC-30830]
      GHS07; GHS09 Novochemy [NC-30830]
      H332; H403 Novochemy [NC-30830]
      IRRITANT Matrix Scientific 074915
      Irritant SynQuest 53190, G311-A-44
      Irritant/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold SynQuest G311-A-44
      P261; P262 Biosynth I-0900
      P332+P313; P305+P351+P338 Novochemy [NC-30830]
      Warning Novochemy [NC-30830]
      Xn Novochemy [NC-30830]
    • Chemical Class:

      A member of the class of indoles that is acetamide substituted by a 1<element>H</element>-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid ( IAA). ChEBI CHEBI:16031
      A member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (; IAA). ChEBI
    • Compound Source:

      Arabidopsis thaliana col PlantCyc CPD-237
      Chlamydomonas reinhardtii PlantCyc CPD-237
      indole-3-acetate biosynthesis II PlantCyc CPD-237
      indole-3-acetate biosynthesis III (bacteria) PlantCyc CPD-237
      Linum usitatissimum PlantCyc CPD-237
      Zea mays subsp. mays PlantCyc CPD-237
    • Bio Activity:

      (indol-3-yl)acetamide <- (indole-3-yl)acetonitrile + H2O PlantCyc CPD-237
      (indol-3-yl)acetamide + H2O -> (indol-3-yl)acetate + ammonium PlantCyc CPD-237
      (indole-3-yl)acetonitrile + H2O -> (indol-3-yl)acetamide PlantCyc CPD-237
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB0341]
      Competitive Tryptophan 2-monooxygenase inhibitor. Intermediate of indole-3-acetic acid formation from L-tryptophan. Detoxifies several growth inhibiting tryptophan analogs. Hello Bio [HB0341]
      Competitive Tryptophan 2-monooxygenase oxidase inhibitor Hello Bio [HB0341]
      Enzymes/Oxidase Hello Bio [HB0341]
      L-tryptophan + oxygen -> (indol-3-yl)acetamide + CO2 + H2O PlantCyc CPD-237
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 407.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 200.0±29.3 °C
Index of Refraction: 1.650
Molar Refractivity: 49.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 135.3±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-005 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):  1.778e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8008.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.825E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3059
   Biowin6 (MITI Non-Linear Model):   0.2421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3307
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7005 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1402
      Log Koc:  3.147 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.221E+009  hours   (2.176E+008 days)
    Half-Life from Model Lake : 5.696E+010  hours   (2.373E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.16e-006       1.27         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr


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