ChemSpider 2D Image | 5-{2-[(5-Chloro-1-methyl-1H-indol-2-yl)carbonyl]hydrazino}-N-(4-methoxyphenyl)-3-methyl-5-oxopentanamide | C23H25ClN4O4

5-{2-[(5-Chloro-1-methyl-1H-indol-2-yl)carbonyl]hydrazino}-N-(4-methoxyphenyl)-3-methyl-5-oxopentanamide

  • Molecular FormulaC23H25ClN4O4
  • Average mass456.922 Da
  • Monoisotopic mass456.156433 Da
  • ChemSpider ID2775535

More details:

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

1H-Indole-2-carboxylic acid, 5-chloro-1-methyl-, 2-[5-[(4-methoxyphenyl)amino]-3-methyl-1,5-dioxopentyl]hydrazide [ACD/Index Name]
5-{2-[(5-Chlor-1-methyl-1H-indol-2-yl)carbonyl]hydrazino}-N-(4-methoxyphenyl)-3-methyl-5-oxopentanamid [German] [ACD/IUPAC Name]
5-{2-[(5-Chloro-1-methyl-1H-indol-2-yl)carbonyl]hydrazino}-N-(4-methoxyphenyl)-3-methyl-5-oxopentanamide [ACD/IUPAC Name]
5-{2-[(5-Chloro-1-méthyl-1H-indol-2-yl)carbonyl]hydrazino}-N-(4-méthoxyphényl)-3-méthyl-5-oxopentanamide [French] [ACD/IUPAC Name]
4-[N`-(5-CHLORO-1-METHYL-1H-INDOLE-2-CARBONYL)HYDRAZINECARBONYL]-N-(4-METHOXYPHENYL)-3-METHYLBUTANAMIDE
4-[N`-(5-CHLORO-1-METHYLINDOLE-2-CARBONYL)HYDRAZINECARBONYL]-N-(4-METHOXYPHENYL)-3-METHYLBUTANAMIDE
5-[2-(5-chloro-1-methylindole-2-carbonyl)hydrazinyl]-N-(4-methoxyphenyl)-3-methyl-5-oxopentanamide
5-[N'-(5-Chloro-1-methyl-1H-indole-2-carbonyl)-hydrazino]-3-methyl-5-oxo-pentanoic acid (4-methoxy-phenyl)-amide
5-{2-[(5-chloro-1-methyl-1H-indol-2-yl)carbonyl]hydrazinyl}-N-(4-methoxyphenyl)-3-methyl-5-oxopentanamide
755015-74-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 780.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.5±3.0 kJ/mol
    Flash Point: 425.6±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 122.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.35
    ACD/KOC (pH 5.5): 647.13
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.33
    ACD/KOC (pH 7.4): 646.96
    Polar Surface Area: 101 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 346.9±7.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-018  (Modified Grain method)
    Subcooled liquid VP: 7.93E-015 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):  1.973
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.776E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -19.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6897
   Biowin2 (Non-Linear Model)     :   0.3646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8705  (months      )
   Biowin4 (Primary Survey Model) :   3.3057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0721
 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):  1.06E-012 Pa (7.93E-015 mm Hg)
  Log Koa (Koawin est  ): 22.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+006 
       Octanol/air (Koa) model:  8.77E+009 
   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 =  75.9337 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.690 Hrs
   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    :  3.13E+004
      Log Koc:  4.496 

 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 = 1.855 (BCF = 71.68)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.752E+017  hours   (3.647E+016 days)
    Half-Life from Model Lake : 9.548E+018  hours   (3.978E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       2.15e-006       3.38         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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