ChemSpider 2D Image | 5-Benzyloxyindole | C15H13NO

5-Benzyloxyindole

  • Molecular FormulaC15H13NO
  • Average mass223.270 Da
  • Monoisotopic mass223.099716 Da
  • ChemSpider ID13959

More details:

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

1215-59-4 [RN]
1H-Indole, 5- (phenylmethoxy)-
1H-Indole, 5-(phenylmethoxy)- [ACD/Index Name]
214-930-1 [EINECS]
5-(Benzyloxy)-1H-indol [German] [ACD/IUPAC Name]
5-(Benzyloxy)-1H-indole [ACD/IUPAC Name]
5-(Benzyloxy)-1H-indole [French] [ACD/IUPAC Name]
5-(Benzyloxy)indole
5-Benzyloxyindole
Indole, 5- (benzyloxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00005676 [DBID]
NSC 62895 [DBID]
YCI4Z02E1C [DBID]
2149301 [DBID]
B27803_ALDRICH [DBID]
BAS 00297579 [DBID]
BRN 0173532 [DBID]
CCRIS 4693 [DBID]
Maybridge3_006788 [DBID]
NSC62895 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 411.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 148.9±12.0 °C
Index of Refraction: 1.670
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.36
ACD/KOC (pH 5.5): 2981.04
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.36
ACD/KOC (pH 7.4): 2981.04
Polar Surface Area: 25 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 186.6±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-006  (Modified Grain method)
    MP  (exp database):  100-104 deg C
    Subcooled liquid VP: 2.97E-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):  17.26
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   2.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.430E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9012
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2696
   Biowin6 (MITI Non-Linear Model):   0.1794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2706
 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):  0.00396 Pa (2.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000758 
       Octanol/air (Koa) model:  0.00982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0266 
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.44 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5425 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.852E+004
      Log Koc:  4.455 

 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 = 2.259 (BCF = 181.8)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.206E+004  hours   (1753 days)
    Half-Life from Model Lake :  4.59E+005  hours   (1.912E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0394          1.22         1000       
   Water     15.8            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  2.56            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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