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ChemSpider 2D Image | N-(4-Methylbenzyl)-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide | C18H15N3O4

N-(4-Methylbenzyl)-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

  • Molecular FormulaC18H15N3O4
  • Average mass337.329 Da
  • Monoisotopic mass337.106262 Da
  • ChemSpider ID17281682

More details:

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

1H-Indole-3-acetamide, N-[(4-methylphenyl)methyl]-5-nitro-α-oxo- [ACD/Index Name]
N-(4-Methylbenzyl)-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamid [German] [ACD/IUPAC Name]
N-(4-Methylbenzyl)-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide [ACD/IUPAC Name]
N-(4-Méthylbenzyl)-2-(5-nitro-1H-indol-3-yl)-2-oxoacétamide [French] [ACD/IUPAC Name]
CHEMBL223707
N-(p-methylbenzyl)-5-nitroindol-3-ylglyoxylamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.90
ACD/KOC (pH 5.5): 720.16
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.90
ACD/KOC (pH 7.4): 720.10
Polar Surface Area: 108 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 244.7±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3.41E-010 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):  19.78
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -16.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5467
   Biowin2 (Non-Linear Model)     :   0.2647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1550  (months      )
   Biowin4 (Primary Survey Model) :   3.3896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3009
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0884
 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):  4.55E-008 Pa (3.41E-010 mm Hg)
  Log Koa (Koawin est  ): 18.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66 
       Octanol/air (Koa) model:  1.95E+006 
   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 =  25.6426 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.005 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    :  6650
      Log Koc:  3.823 

 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 = 1.267 (BCF = 18.51)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.601E+014  hours   (4.001E+013 days)
    Half-Life from Model Lake : 1.047E+016  hours   (4.364E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       2.75e-008       10           1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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