ChemSpider 2D Image | 1-[(2S)-1-{[2-(Ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]amino}-1-oxo-2-propanyl]-4-ethylpiperazinediium | C21H32N4O4

1-[(2S)-1-{[2-(Ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]amino}-1-oxo-2-propanyl]-4-ethylpiperazinediium

  • Molecular FormulaC21H32N4O4
  • Average mass404.502 Da
  • Monoisotopic mass404.241272 Da
  • ChemSpider ID5715676

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(2S)-1-{[2-(Ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]amino}-1-oxo-2-propanyl]-4-ethylpiperazindiium [German] [ACD/IUPAC Name]
1-[(2S)-1-{[2-(Ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]amino}-1-oxo-2-propanyl]-4-ethylpiperazinediium [ACD/IUPAC Name]
1-[(2S)-1-{[2-(Éthoxycarbonyl)-5-méthoxy-1H-indol-3-yl]amino}-1-oxo-2-propanyl]-4-éthylpipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-[(1S)-2-[[2-(ethoxycarbonyl)-5-methoxy-1H-indol-3-yl]amino]-1-methyl-2-oxoethyl]-4-ethyl- [ACD/Index Name]

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

ZINC04860366 [DBID]

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

Density:
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.99
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 24.77
ACD/KOC (pH 7.4): 265.69
Polar Surface Area: 89 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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  111.1
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20970 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.294E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -18.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6616
   Biowin2 (Non-Linear Model)     :   0.8661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8280  (months      )
   Biowin4 (Primary Survey Model) :   3.2025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1640
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7301
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 20.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  1.08E+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 = 400.1428 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.246 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    :  3.522E+004
      Log Koc:  4.547 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.585 (BCF = 3.842)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.518E+017  hours   (1.882E+016 days)
    Half-Life from Model Lake : 4.928E+018  hours   (2.054E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.65e-010       0.642        1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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