ChemSpider 2D Image | N-(2,4-Dinitrophenyl)-5-methoxytryptamine | C17H16N4O5

N-(2,4-Dinitrophenyl)-5-methoxytryptamine

  • Molecular FormulaC17H16N4O5
  • Average mass356.333 Da
  • Monoisotopic mass356.112061 Da
  • ChemSpider ID153402

More details:

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

1H-Indole-3-ethanamine, N-(2,4-dinitrophenyl)-5-methoxy- [ACD/Index Name]
N-(2,4-Dinitrophenyl)-5-methoxytryptamine
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-2,4-dinitroanilin [German] [ACD/IUPAC Name]
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-2,4-dinitroaniline [ACD/IUPAC Name]
N-[2-(5-Méthoxy-1H-indol-3-yl)éthyl]-2,4-dinitroaniline [French] [ACD/IUPAC Name]
108929-03-9 [RN]
115007-18-6 [RN]
2,4-Dnp-MT

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

ML 23 [DBID]
ML-23 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.2±31.5 °C
Index of Refraction: 1.718
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 788.33
ACD/KOC (pH 5.5): 4121.58
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 788.33
ACD/KOC (pH 7.4): 4121.58
Polar Surface Area: 129 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 246.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-011  (Modified Grain method)
    Subcooled liquid VP: 3.89E-009 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):  1.534
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.825E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -13.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0793
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8046  (months      )
   Biowin4 (Primary Survey Model) :   3.0171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6340
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5352
 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):  5.19E-007 Pa (3.89E-009 mm Hg)
  Log Koa (Koawin est  ): 17.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78 
       Octanol/air (Koa) model:  6.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3288 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.864E+004
      Log Koc:  4.457 

 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 = 2.517 (BCF = 328.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.468E+011  hours   (3.112E+010 days)
    Half-Life from Model Lake : 8.147E+012  hours   (3.394E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       2.34e-006       1.2          1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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