ChemSpider 2D Image | 2-(4-ethylpiperazin-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone | C17H23N3O

2-(4-ethylpiperazin-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID823275

More details:






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

2-(4-ethylpiperazin-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
Ethanone, 2-(4-ethyl-1-piperazinyl)-1-(2-methyl-1H-indol-3-yl)-
2-(4-ethyl-1-piperazinyl)-1-(2-methyl-1H-indol-3-yl)ethanone
2-(4-Ethyl-piperazin-1-yl)-1-(2-methyl-1H-indol-3-yl)-ethanone
2-(4-ethylpiperazinyl)-1-(2-methylindol-3-yl)ethan-1-one
371138-52-2 [RN]
C17H23N3O
Ethyl 2-amino-4',4',6'-trimethyl-2',5-dioxo-6'-phenyl-5,5',6,6',7,8-hexahydro-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,1'(2'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-3-carboxylic acid, 2-amino-5,5',6,6',7,8-hexahydro-4',4',6'-trimethyl-2',5-dioxo-6'-phenyl-, ethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.6±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.41
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 11.31
ACD/KOC (pH 7.4): 151.45
Polar Surface Area: 39 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 251.9±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  1567
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.812E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -12.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2627
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9616  (months      )
   Biowin4 (Primary Survey Model) :   2.7692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0637
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9667
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 14.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.0099 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.332 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.113E+004
      Log Koc:  4.047 

 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 = 0.251 (BCF = 1.783)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+011  hours   (6.069E+009 days)
    Half-Life from Model Lake : 1.589E+012  hours   (6.621E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       7.5e-008        0.711        1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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