ChemSpider 2D Image | 2-Methyl-3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole | C20H22N2O5

2-Methyl-3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID2386651

More details:

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

1H-Indole, 2-methyl-3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]- [ACD/Index Name]
2-Methyl-3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol [German] [ACD/IUPAC Name]
2-Methyl-3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole [ACD/IUPAC Name]
2-Methyl-3-[2-nitro-1-(3,4,5-trimethoxy-phenyl)-ethyl]-1H-indole
2-Méthyl-3-[2-nitro-1-(3,4,5-triméthoxyphényl)éthyl]-1H-indole [French] [ACD/IUPAC Name]
1,2,3-trimethoxy-5-[1-(2-methylindol-3-yl)-2-nitroethyl]benzene
2-methyl-3-(2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl)-1H-indole
303033-61-6 [RN]
MFCD02251627

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

BAS 01832938 [DBID]
MLS000555773 [DBID]
SMR000177079 [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: 564.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.09
ACD/KOC (pH 5.5): 2463.61
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 195.44
ACD/KOC (pH 7.4): 1247.08
Polar Surface Area: 89 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 299.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-008 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):  0.858
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.975E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0763
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0566  (months      )
   Biowin4 (Primary Survey Model) :   3.4076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3275
   Biowin6 (MITI Non-Linear Model):   0.0816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1317
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  3.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.0264 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.108 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.117E+005
      Log Koc:  5.615 

 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 = 2.316 (BCF = 206.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.225E+010  hours   (3.427E+009 days)
    Half-Life from Model Lake : 8.973E+011  hours   (3.739E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       4.76e-006       0.637        1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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