ChemSpider 2D Image | N-(3-Butoxypropyl)-4-[2-(1H-indol-1-ylacetyl)hydrazino]-4-oxobutanamide | C21H30N4O4

N-(3-Butoxypropyl)-4-[2-(1H-indol-1-ylacetyl)hydrazino]-4-oxobutanamide

  • Molecular FormulaC21H30N4O4
  • Average mass402.487 Da
  • Monoisotopic mass402.226715 Da
  • ChemSpider ID3488496

More details:

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

1H-Indole-1-acetic acid, 2-[4-[(3-butoxypropyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(3-Butoxypropyl)-4-[2-(1H-indol-1-ylacetyl)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(3-Butoxypropyl)-4-[2-(1H-indol-1-ylacetyl)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(3-Butoxypropyl)-4-{2-[2-(1H-indol-1-yl)acétyl]hydrazino}-4-oxobutanamide [French] [ACD/IUPAC Name]
737808-64-9 [RN]
N-(3-Butoxy-propyl)-3-[N'-(2-indol-1-yl-acetyl)-hydrazinocarbonyl]-propionamide
N-(3-butoxypropyl)-4-[2-(1H-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide
N-(3-butoxypropyl)-4-[2-(2-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide

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

ZINC04676116 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 717.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.8±3.0 kJ/mol
    Flash Point: 387.4±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.10
    ACD/KOC (pH 5.5): 207.30
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.09
    ACD/KOC (pH 7.4): 207.23
    Polar Surface Area: 101 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 335.8±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-016  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  167.7
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2156e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.853E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -19.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5271
   Biowin2 (Non-Linear Model)     :   0.1678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2357
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7250
 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):  2.27E-011 Pa (1.7E-013 mm Hg)
  Log Koa (Koawin est  ): 20.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+005 
       Octanol/air (Koa) model:  1.31E+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 = 204.7480 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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    :  1.282E+005
      Log Koc:  5.108 

 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 = 0.423 (BCF = 2.651)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.899E+017  hours   (3.708E+016 days)
    Half-Life from Model Lake : 9.708E+018  hours   (4.045E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.88e-007       1.25         1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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