ChemSpider 2D Image | 3-(2-Aminoethyl)-6-[2-(4-azido-3-nitrophenyl)hydrazino]-5H-indol-5-one | C16H14N8O3

3-(2-Aminoethyl)-6-[2-(4-azido-3-nitrophenyl)hydrazino]-5H-indol-5-one

  • Molecular FormulaC16H14N8O3
  • Average mass366.334 Da
  • Monoisotopic mass366.118896 Da
  • ChemSpider ID4589477

More details:






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

3-(2-Aminoethyl)-6-[2-(4-azido-3-nitrophenyl)hydrazino]-5H-indol-5-on [German] [ACD/IUPAC Name]
3-(2-Aminoethyl)-6-[2-(4-azido-3-nitrophenyl)hydrazino]-5H-indol-5-one [ACD/IUPAC Name]
3-(2-Aminoéthyl)-6-[2-(4-azido-3-nitrophényl)hydrazino]-5H-indol-5-one [French] [ACD/IUPAC Name]
5H-Indol-5-one, 3-(2-aminoethyl)-6-[2-(4-azido-3-nitrophenyl)hydrazinyl]- [ACD/Index Name]
1H-Indol-5-ol, 3-(2-aminoethyl)-6-((4-azido-3-nitrophenyl)azo)-
4-Azido-3-nitrophenyl-azo-(5-hydroxytryptamine)
83919-48-6 [RN]
Anpa-5-HT
ANPAS

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.34
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-017  (Modified Grain method)
    Subcooled liquid VP: 6.93E-014 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):  1e+006
       log Kow used: -3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1333.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.25  (KowWin est)
  Log Kaw used:  -24.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2197  (months      )
   Biowin4 (Primary Survey Model) :   3.2304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6575
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4852
 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):  9.24E-012 Pa (6.93E-014 mm Hg)
  Log Koa (Koawin est  ): 20.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E+005 
       Octanol/air (Koa) model:  1.73E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1589 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   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    :  389.6
      Log Koc:  2.591 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.755E+022  hours   (2.398E+021 days)
    Half-Life from Model Lake : 6.278E+023  hours   (2.616E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.18e-012       1.16         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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