ChemSpider 2D Image | Tryptophol | C10H11NO

Tryptophol

  • Molecular FormulaC10H11NO
  • Average mass161.200 Da
  • Monoisotopic mass161.084061 Da
  • ChemSpider ID10235

More details:



Featured data source



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

1H-Indole-3-ethanol [ACD/Index Name]
2-(1H-indol-3-yl)ethan-1-ol
2-(1H-Indol-3-yl)ethanol [ACD/IUPAC Name]
2-(1H-Indol-3-yl)ethanol [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)éthanol [French] [ACD/IUPAC Name]
2-(3-Indolyl)ethyl Alcohol
2-Indolyl(3)-ethanol
3-(b-Hydroxyethyl)indole
3-(β-Hydroxyethyl)indole
3-b-Hydroxyethylindole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

54350_FLUKA [DBID]
bmse000473 [DBID]
BRN 0125553 [DBID]
C00955 [DBID]
CDS1_000134 [DBID]
CHEBI:17890 [DBID]
DivK1c_001174 [DBID]
Maybridge1_002422 [DBID]
MFCD00005659 [DBID]
NSC [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L02555
      Irritant/Keep Cold/Store under Argon SynQuest 4H01-1-X6, 59420
      P261; P262 Biosynth T-8500
    • Compound Source:

      From Tryptophan fermentations, plant seedlings and Candida spp., Aspergillus niger, Agrobacterium tumefaciens, Ceratocystis spp. and Rhizobium spp. Zerenex Molecular [ZBioX-0277]
    • Bio Activity:

      Active against gram-positive bacteria and Candida albicans Zerenex Molecular [ZBioX-0277]
  • Gas Chromatography
    • Retention Index (Kovats):

      1606 (estimated with error: 89) NIST Spectra mainlib_352420, replib_67765, replib_334322, replib_379620, replib_65081, replib_233852
    • Retention Index (Normal Alkane):

      1707 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; CAS no: 526556; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri
      1750 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; CAS no: 526556; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Rapp, A.; Takeoka, G.R.; Jennings, W., HRGC and HRGC-MS applied to wine constituents of lower volatility, Z. Lebensm. Unters. Forsch., 182(3), 1986, 200-204.) NIST Spectra nist ri
    • Retention Index (Linear):

      1787.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 526556; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1750 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 526556; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim T.H.; Kim T.H.; Shin J.H.; Yu E.J.; Kim Y.S.; Lee H.J., Characteristics of aroma-active compounds in the pectin-elicited suspension culture of Zanthoxylum piperitum (prickly ash), Biotechnology Letters, 24, 2002, 551-556.) NIST Spectra nist ri
      2882 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min => 100C => 5C/min =>240C(10min); CAS no: 526556; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Natali N.; Chinnici F.; Riponi C., Characterization of volatiles in extracts from oak chips obtained by accelerated solvent extraction (ASE), J. Agric. Food Chem., 54, 2006, 8190-8198.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 357.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 170.2±20.9 °C
Index of Refraction: 1.674
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.45
ACD/KOC (pH 5.5): 199.33
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.45
ACD/KOC (pH 7.4): 199.33
Polar Surface Area: 36 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 132.2±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-006  (Modified Grain method)
    MP  (exp database):  59 deg C
    Subcooled liquid VP: 1.34E-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):  2749
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3912.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-011  atm-m3/mole
   Group Method:   3.79E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -8.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.9179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9280  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4285
   Biowin6 (MITI Non-Linear Model):   0.4456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3959
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 10.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.0054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3097 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.5
      Log Koc:  2.249 

 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 = -0.096 (BCF = 0.8014)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.961E+007  hours   (8.173E+005 days)
    Half-Life from Model Lake :  2.14E+008  hours   (8.916E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000791        1.25         1000       
   Water     27.5            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 664 hr




                    

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