ChemSpider 2D Image | 6-hydroxy-1H-indole-3-acetamide | C10H10N2O2

6-hydroxy-1H-indole-3-acetamide

  • Molecular FormulaC10H10N2O2
  • Average mass190.199 Da
  • Monoisotopic mass190.074234 Da
  • ChemSpider ID252618

More details:

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

192184-73-9 [RN]
1H-Indole-3-acetamide, 6-hydroxy- [ACD/Index Name]
2-(6-Hydroxy-1H-indol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-(6-Hydroxy-1H-indol-3-yl)acetamide [ACD/IUPAC Name]
2-(6-Hydroxy-1H-indol-3-yl)acétamide [French] [ACD/IUPAC Name]
6-hydroxy-1H-indole-3-acetamide
6-hydroxy- 1H-indole-3-acetamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449280/

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

NSC144995 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 554.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 289.1±27.3 °C
Index of Refraction: 1.731
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 43.08
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.04
Polar Surface Area: 79 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 76.8±3.0 dyne/cm
Molar Volume: 133.9±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.33E-007 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):  7109
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4856e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.971E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -15.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0376
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3143
   Biowin6 (MITI Non-Linear Model):   0.2253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1546
 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):  4.44E-005 Pa (3.33E-007 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0676 
       Octanol/air (Koa) model:  526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8405 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2270
      Log Koc:  3.356 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.243E+013  hours   (2.185E+012 days)
    Half-Life from Model Lake :  5.72E+014  hours   (2.383E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.02e-010       1.27         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

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