ChemSpider 2D Image | Methyl 6-methoxy-3-({[4-(4-nitrophenyl)-1-piperazinyl]acetyl}amino)-1H-indole-2-carboxylate | C23H25N5O6

Methyl 6-methoxy-3-({[4-(4-nitrophenyl)-1-piperazinyl]acetyl}amino)-1H-indole-2-carboxylate

  • Molecular FormulaC23H25N5O6
  • Average mass467.474 Da
  • Monoisotopic mass467.180481 Da
  • ChemSpider ID2736615

More details:

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

1H-Indole-2-carboxylic acid, 6-methoxy-3-[[2-[4-(4-nitrophenyl)-1-piperazinyl]acetyl]amino]-, methyl ester [ACD/Index Name]
6-Méthoxy-3-({2-[4-(4-nitrophényl)-1-pipérazinyl]acétyl}amino)-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-methoxy-3-({[4-(4-nitrophenyl)-1-piperazinyl]acetyl}amino)-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-6-methoxy-3-({[4-(4-nitrophenyl)-1-piperazinyl]acetyl}amino)-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
573937-03-8 [RN]
methyl 6-methoxy-3-({[4-(4-nitrophenyl)piperazin-1-yl]acetyl}amino)-1H-indole-2-carboxylate
methyl 6-methoxy-3-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 758.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.5±3.0 kJ/mol
    Flash Point: 412.5±32.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 125.8±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 317.90
    ACD/KOC (pH 5.5): 2120.33
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 334.45
    ACD/KOC (pH 7.4): 2230.67
    Polar Surface Area: 133 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 337.5±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-016  (Modified Grain method)
    Subcooled liquid VP: 4.56E-013 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):  6
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.44 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 :   1.03E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.183E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -21.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3257
   Biowin2 (Non-Linear Model)     :   0.1729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5148  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1836
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0269
 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):  6.08E-011 Pa (4.56E-013 mm Hg)
  Log Koa (Koawin est  ): 23.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E+004 
       Octanol/air (Koa) model:  9.68E+010 
   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 = 334.6143 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.015 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    :  3.504E+004
      Log Koc:  4.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.008 (BCF = 10.19)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+020  hours   (5.121E+018 days)
    Half-Life from Model Lake : 1.341E+021  hours   (5.587E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       1.67e-010       0.767        1000       
   Water     17.8            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 3.68e+003 hr

    Click to predict properties on the Chemicalize site


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