ChemSpider 2D Image | N'-[(3E)-2-Oxo-1-pentyl-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide | C20H21N3O2

N'-[(3E)-2-Oxo-1-pentyl-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID4640907
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzoic acid, 2-[(3E)-1,2-dihydro-2-oxo-1-pentyl-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N'-[(3E)-2-Oxo-1-pentyl-1,2-dihydro-3H-indol-3-yliden]benzohydrazid [German] [ACD/IUPAC Name]
N'-[(3E)-2-Oxo-1-pentyl-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide [ACD/IUPAC Name]
N'-[(3E)-2-Oxo-1-pentyl-1,2-dihydro-3H-indol-3-ylidène]benzohydrazide [French] [ACD/IUPAC Name]

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

ZINC03573078 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 98.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 785.91
ACD/KOC (pH 5.5): 4112.51
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 785.29
ACD/KOC (pH 7.4): 4109.27
Polar Surface Area: 62 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 282.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-009 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):  4.823
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.405E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -7.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0345
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6658
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 11.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  0.0902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0255 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.616E+004
      Log Koc:  4.208 

 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 = 2.182 (BCF = 152.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.93E+006  hours   (1.221E+005 days)
    Half-Life from Model Lake : 3.196E+007  hours   (1.332E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.198           8.27         1000       
   Water     15.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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