ChemSpider 2D Image | 5-Methoxy-2-phenyl-1H-indole | C15H13NO

5-Methoxy-2-phenyl-1H-indole

  • Molecular FormulaC15H13NO
  • Average mass223.270 Da
  • Monoisotopic mass223.099716 Da
  • ChemSpider ID258433

More details:






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

1H-Indole, 5-methoxy-2-phenyl- [ACD/Index Name]
5883-96-5 [RN]
5-Methoxy-2-phenyl-1H-indol [German] [ACD/IUPAC Name]
5-Methoxy-2-phenyl-1H-indole [ACD/IUPAC Name]
5-Méthoxy-2-phényl-1H-indole [French] [ACD/IUPAC Name]
5-methoxy-2-phenyl-1H-indole|5-METHOXY-2-PHENYLINDOLE
MFCD00087325 [MDL number]
[5883-96-5]
1H-indole,5-methoxy-2-phenyl-
21889-05-4 [RN]
More...

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

Bionet2_000700 [DBID]
NSC159031 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 427.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 154.1±13.4 °C
Index of Refraction: 1.651
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1489.03
ACD/KOC (pH 5.5): 6497.76
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1489.03
ACD/KOC (pH 7.4): 6497.76
Polar Surface Area: 25 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 191.2±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  15.45
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-009  atm-m3/mole
   Group Method:   1.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -6.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.684
      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)    :   0.3175
   Biowin6 (MITI Non-Linear Model):   0.1829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2938
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2169 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.679E+004
      Log Koc:  4.428 

 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 = 2.303 (BCF = 200.8)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6836  hours   (284.8 days)
    Half-Life from Model Lake :  7.47E+004  hours   (3113 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0517          1.26         1000       
   Water     17              900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  3.17            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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