ChemSpider 2D Image | 4-Nitro-5-methoxytryptamine | C11H13N3O3

4-Nitro-5-methoxytryptamine

  • Molecular FormulaC11H13N3O3
  • Average mass235.239 Da
  • Monoisotopic mass235.095688 Da
  • ChemSpider ID129743

More details:






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

1H-Indole-3-ethanamine, 5-methoxy-4-nitro- [ACD/Index Name]
2-(5-Methoxy-4-nitro-1H-indol-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-(5-Methoxy-4-nitro-1H-indol-3-yl)ethanamine [ACD/IUPAC Name]
2-(5-Méthoxy-4-nitro-1H-indol-3-yl)éthanamine [French] [ACD/IUPAC Name]
4-Nitro-5-methoxytryptamine
107806-90-6 [RN]
1H-Indole-3-ethanamine,5-methoxy-4-nitro-, hydrochloride (1:1)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 475.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.3±27.3 °C
Index of Refraction: 1.667
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.11
Polar Surface Area: 97 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 174.2±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-007  (Modified Grain method)
    Subcooled liquid VP: 7.19E-006 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):  1.198e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-014  atm-m3/mole
   Group Method:   4.55E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.356E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -11.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6709
   Biowin2 (Non-Linear Model)     :   0.7493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0720
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5157
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  2.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1474 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3772
      Log Koc:  3.577 

 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 = 0.197 (BCF = 1.573)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.974E+009  hours   (8.223E+007 days)
    Half-Life from Model Lake : 2.153E+010  hours   (8.971E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.53e-006       2.14         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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