ChemSpider 2D Image | 3-[1-(2,4-Dimethoxyphenyl)-2-nitroethyl]-2-phenyl-1H-indole | C24H22N2O4

3-[1-(2,4-Dimethoxyphenyl)-2-nitroethyl]-2-phenyl-1H-indole

  • Molecular FormulaC24H22N2O4
  • Average mass402.443 Da
  • Monoisotopic mass402.157959 Da
  • ChemSpider ID3375301

More details:

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

1H-Indole, 3-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]-2-phenyl- [ACD/Index Name]
3-[1-(2,4-Dimethoxyphenyl)-2-nitroethyl]-2-phenyl-1H-indol [German] [ACD/IUPAC Name]
3-[1-(2,4-Dimethoxyphenyl)-2-nitroethyl]-2-phenyl-1H-indole [ACD/IUPAC Name]
3-[1-(2,4-Diméthoxyphényl)-2-nitroéthyl]-2-phényl-1H-indole [French] [ACD/IUPAC Name]
2,4-dimethoxy-1-[2-nitro-1-(2-phenylindol-3-yl)ethyl]benzene
3-(1-(2,4-dimethoxyphenyl)-2-nitroethyl)-2-phenyl-1H-indole
3-[(1S)-1-(2,4-Dimethoxyphenyl)-2-nitroethyl]-2-phenyl-1H-indole [ACD/IUPAC Name]
3-[1-(2,4-Dimethoxy-phenyl)-2-nitro-ethyl]-2-phenyl-1H-indole
3-{1-[2,4-bis(methyloxy)phenyl]-2-nitroethyl}-2-phenyl-1H-indole
315235-04-2 [RN]
More...

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

AF-399/14945096 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 656.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 351.0±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8612.13
    ACD/KOC (pH 5.5): 22742.28
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 4417.56
    ACD/KOC (pH 7.4): 11665.57
    Polar Surface Area: 80 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 324.6±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    Subcooled liquid VP: 4.21E-010 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):  0.01385
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.500E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -12.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0025
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1407  (months      )
   Biowin4 (Primary Survey Model) :   3.3577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0444
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0506
 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):  5.61E-008 Pa (4.21E-010 mm Hg)
  Log Koa (Koawin est  ): 17.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.4 
       Octanol/air (Koa) model:  2.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.0608 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.154 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.006E+006
      Log Koc:  6.478 

 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 = 3.754 (BCF = 5670)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.295E+010  hours   (3.04E+009 days)
    Half-Life from Model Lake : 7.959E+011  hours   (3.316E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.000155        0.638        1000       
   Water     3.03            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  42.8            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement