ChemSpider 2D Image | Indole-5-Methanol | C9H9NO

Indole-5-Methanol

  • Molecular FormulaC9H9NO
  • Average mass147.174 Da
  • Monoisotopic mass147.068420 Da
  • ChemSpider ID2053874

More details:

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

(1H-indol-5-yl)methanol
1075-25-8 [RN]
1H-Indol-5-ylmethanol [ACD/IUPAC Name]
1H-Indol-5-ylmethanol [German] [ACD/IUPAC Name]
1H-Indol-5-ylméthanol [French] [ACD/IUPAC Name]
1H-Indole-5-methanol [ACD/Index Name]
Indole-5-Methanol
(1H-Indol-5-yl)-methanol
(1H-indol-5-yl)methanol, Indole-5-methanol
[1075-25-8] [RN]
More...

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

MFCD02179594 [DBID]
CCRIS 4693 [DBID]
ZINC02577865 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 360.6±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 171.9±20.9 °C
    Index of Refraction: 1.705
    Molar Refractivity: 45.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.74
    ACD/KOC (pH 5.5): 136.38
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.74
    ACD/KOC (pH 7.4): 136.38
    Polar Surface Area: 36 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 115.7±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  8339
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-011  atm-m3/mole
   Group Method:   1.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -8.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8362
   Biowin2 (Non-Linear Model)     :   0.8846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0339  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4208
   Biowin6 (MITI Non-Linear Model):   0.4396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4844
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.00232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4090 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.3
      Log Koc:  1.975 

 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 = -0.474 (BCF = 0.3355)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.106E+007  hours   (1.711E+006 days)
    Half-Life from Model Lake : 4.479E+008  hours   (1.866E+007 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       0.000391        1.26         1000       
   Water     33.3            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 618 hr

    Click to predict properties on the Chemicalize site


    Advertisement