ChemSpider 2D Image | (1-Benzyl-1H-indol-3-yl)methanol | C16H15NO

(1-Benzyl-1H-indol-3-yl)methanol

  • Molecular FormulaC16H15NO
  • Average mass237.296 Da
  • Monoisotopic mass237.115356 Da
  • ChemSpider ID356710

More details:

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

(1-Benzyl-1H-indol-3-yl)methanol [ACD/IUPAC Name]
(1-Benzyl-1H-indol-3-yl)methanol [German] [ACD/IUPAC Name]
(1-Benzyl-1H-indol-3-yl)-methanol
(1-Benzyl-1H-indol-3-yl)méthanol [French] [ACD/IUPAC Name]
1H-Indole-3-methanol, 1-(phenylmethyl)- [ACD/Index Name]
60941-76-6 [RN]
(1-benzyl-1H-indol-3-yl)methanol|1H-indole-3-methanol, 1-(phenylmethyl)-
(1-benzylindol-3-yl)methanol
[60941-76-6] [RN]
1-(phenylmethyl)-1H-indole-3-methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 229.6±25.4 °C
    Index of Refraction: 1.607
    Molar Refractivity: 73.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.19
    ACD/KOC (pH 5.5): 1517.44
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.19
    ACD/KOC (pH 7.4): 1517.44
    Polar Surface Area: 25 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 212.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  35.21
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.135E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.9280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1381
   Biowin6 (MITI Non-Linear Model):   0.0856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2181
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 11.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1881 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6707
      Log Koc:  3.827 

 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 = 1.262 (BCF = 18.29)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+007  hours   (6.101E+005 days)
    Half-Life from Model Lake : 1.597E+008  hours   (6.655E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0059          1.23         1000       
   Water     16.7            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.592           3.24e+003    0          
     Persistence Time: 758 hr

    Click to predict properties on the Chemicalize site


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