ChemSpider 2D Image | N-(4-Fluorobenzyl)-4-[2-(1H-indol-1-ylacetyl)hydrazino]-4-oxobutanamide | C21H21FN4O3

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

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID2583541

More details:

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

1H-Indole-1-acetic acid, 2-[4-[[(4-fluorophenyl)methyl]amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(4-Fluorbenzyl)-4-[2-(1H-indol-1-ylacetyl)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-4-[2-(1H-indol-1-ylacetyl)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-4-{2-[2-(1H-indol-1-yl)acétyl]hydrazino}-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(4-Fluoro-benzyl)-3-[N'-(2-indol-1-yl-acetyl)-hydrazinocarbonyl]-propionamide
N-(4-fluorobenzyl)-4-[2-(1H-indol-1-ylacetyl)hydrazinyl]-4-oxobutanamide
N-[(4-FLUOROPHENYL)METHYL]-3-{N`-[2-(1H-INDOL-1-YL)ACETYL]HYDRAZINECARBONYL}PROPANAMIDE
N-[(4-FLUOROPHENYL)METHYL]-3-{N`-[2-(INDOL-1-YL)ACETYL]HYDRAZINECARBONYL}PROPANAMIDE

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

ZINC04676308 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 759.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 412.8±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.89
ACD/KOC (pH 5.5): 204.74
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.89
ACD/KOC (pH 7.4): 204.67
Polar Surface Area: 92 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 304.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-016  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  119.1
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.431E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -18.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0410
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8620  (months      )
   Biowin4 (Primary Survey Model) :   3.4947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5215
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6155
 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):  2.29E-011 Pa (1.72E-013 mm Hg)
  Log Koa (Koawin est  ): 20.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+005 
       Octanol/air (Koa) model:  1.12E+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 = 183.4694 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 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    :  2.114E+006
      Log Koc:  6.325 

 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 = 0.591 (BCF = 3.903)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.536E+017  hours   (1.89E+016 days)
    Half-Life from Model Lake : 4.948E+018  hours   (2.062E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  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       2.63e-007       1.4          1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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