ChemSpider 2D Image | 5-Indolol | C8H7NO

5-Indolol

  • Molecular FormulaC8H7NO
  • Average mass133.147 Da
  • Monoisotopic mass133.052765 Da
  • ChemSpider ID15244

More details:






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

1953-54-4 [RN]
1H-Indol-5-ol [ACD/Index Name] [ACD/IUPAC Name]
1H-Indol-5-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
1H-Indol-5-ol [French] [ACD/Index Name] [ACD/IUPAC Name]
217-782-6 [EINECS]
5-hydroxy indole
5-hydroxyindol
5-Hydroxyindole
5-Indolol
MFCD0005677 [MDL number]
More...

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

320UN7XZYN [DBID]
MFCD00005677 [DBID]
NSC 87503 [DBID]
BRN 0112349 [DBID]
CCRIS 4422 [DBID]
CCRIS 4693 [DBID]
H31859_ALDRICH [DBID]
MLS000039632 [DBID]
NCIOpen2_001272 [DBID]
NSC87503 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy [NC-02112]
    • Safety:

      20/21/36/37/39 Novochemy [NC-02112]
      26-37 Alfa Aesar L00858
      36/37/38 Alfa Aesar L00858
      36/37/38 Novochemy [NC-02112]
      GHS07 Biosynth H-6044, H-6048
      GHS07; GHS09 Novochemy [NC-02112]
      H304; H332; H403 Novochemy [NC-02112]
      H315; H319; H335 Biosynth H-6044, H-6048
      H315-H319-H335 Alfa Aesar L00858
      IRRITANT Alfa Aesar L00858
      IRRITANT, REFRIGERATE Matrix Scientific 016552
      Irritant/Light Sensitive/Store under Argon/Keep Cold SynQuest 4H01-1-Y2, 62638
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-02112]
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth H-6044, H-6048
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L00858
      R22 Novochemy [NC-02112]
      R36/37/38 SynQuest 4H01-1-Y2
      S22,S24/25,S26,S36/37/39,S45 SynQuest 4H01-1-Y2
      Warning Alfa Aesar L00858
      Warning Biosynth H-6044, H-6048
      Warning Novochemy [NC-02112]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L00858
    • Chemical Class:

      A member of the class of hydroxyindoles that is 1<element>H</element>-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. ChEBI CHEBI:89649
      A member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89649
  • Gas Chromatography
    • Retention Index (Kovats):

      1395 (estimated with error: 89) NIST Spectra mainlib_133497, replib_231075, replib_335233
      1660 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 1953544; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) 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: 343.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 161.4±20.4 °C
Index of Refraction: 1.739
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.39
ACD/KOC (pH 5.5): 172.90
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.37
ACD/KOC (pH 7.4): 172.57
Polar Surface Area: 36 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 100.3±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) =  1.57
    Log Kow (Exper. database match) =  1.11
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    MP  (exp database):  107-108 deg C
    Subcooled liquid VP: 0.000714 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):  3.829e+004
       log Kow used: 1.11 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-011  atm-m3/mole
   Group Method:   2.45E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.125E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (exp database)
  Log Kaw used:  -8.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8000
   Biowin2 (Non-Linear Model)     :   0.8836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4213
   Biowin6 (MITI Non-Linear Model):   0.4430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.0952 Pa (0.000714 mm Hg)
  Log Koa (Koawin est  ): 9.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-005 
       Octanol/air (Koa) model:  0.000839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.0629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 0.155 (BCF = 1.428)
       log Kow used: 1.11 (expkow database)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.758E+006  hours   (1.149E+005 days)
    Half-Life from Model Lake : 3.008E+007  hours   (1.253E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00526         1.28         1000       
   Water     33.9            360          1000       
   Soil      66              720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 604 hr




                    

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