ChemSpider 2D Image | 1-{1-[4-(Dimethylamino)phenyl]-5-methoxy-2-methyl-1H-indol-3-yl}ethanone | C20H22N2O2

1-{1-[4-(Dimethylamino)phenyl]-5-methoxy-2-methyl-1H-indol-3-yl}ethanone

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID651128

More details:

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

1-{1-[4-(Dimethylamino)phenyl]-5-methoxy-2-methyl-1H-indol-3-yl}ethanon [German] [ACD/IUPAC Name]
1-{1-[4-(Dimethylamino)phenyl]-5-methoxy-2-methyl-1H-indol-3-yl}ethanone [ACD/IUPAC Name]
1-{1-[4-(Diméthylamino)phényl]-5-méthoxy-2-méthyl-1H-indol-3-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-[4-(dimethylamino)phenyl]-5-methoxy-2-methyl-1H-indol-3-yl]- [ACD/Index Name]
1-[1-(4-DIMETHYLAMINOPHENYL)-5-METHOXY-2-METHYLINDOL-3-YL]ETHANONE
1-[1-[4-(dimethylamino)phenyl]-5-methoxy-2-methylindol-3-yl]ethanone
1-{1-[4-(DIMETHYLAMINO)PHENYL]-5-METHOXY-2-METHYL-1H-INDOL-3-YL}ETHAN-1-ONE
1-{1-[4-(DIMETHYLAMINO)PHENYL]-5-METHOXY-2-METHYLINDOL-3-YL}ETHANONE
3-acetyl-1-[4-(dimethylamino)phenyl]-5-methoxy-2-methylindole
97951-50-3 [RN]

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

ZINC00186168 [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: 423.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.1±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 746.98
    ACD/KOC (pH 5.5): 3865.07
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 816.70
    ACD/KOC (pH 7.4): 4225.81
    Polar Surface Area: 34 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 37.5±7.0 dyne/cm
    Molar Volume: 290.0±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-009  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  1.908
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5822
   Biowin2 (Non-Linear Model)     :   0.1947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0764  (months      )
   Biowin4 (Primary Survey Model) :   3.0809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0817
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8107
 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):  4.96E-005 Pa (3.72E-007 mm Hg)
  Log Koa (Koawin est  ): 16.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0605 
       Octanol/air (Koa) model:  2.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.686 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.5972 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.081 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6127
      Log Koc:  3.787 

 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 = 1.775 (BCF = 59.57)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+011  hours   (7.204E+009 days)
    Half-Life from Model Lake : 1.886E+012  hours   (7.859E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       1.11e-007       0.636        1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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