ChemSpider 2D Image | 2-(1H-indol-3-yl)-N-(5-methylisoxazol-3-yl)-2-oxoacetamide | C14H11N3O3

2-(1H-indol-3-yl)-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

  • Molecular FormulaC14H11N3O3
  • Average mass269.255 Da
  • Monoisotopic mass269.080048 Da
  • ChemSpider ID3875032

More details:

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

1H-Indole-3-acetamide, N-(5-methyl-3-isoxazolyl)-α-oxo- [ACD/Index Name]
2-(1H-Indol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamid [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-(5-méthyl-1,2-oxazol-3-yl)-2-oxoacétamide [French] [ACD/IUPAC Name]
2-(1H-indol-3-yl)-N-(5-methylisoxazol-3-yl)-2-oxoacetamide
893783-88-5 [RN]
2-(1H-indol-3-yl)-N-(5-methyl-3-isoxazolyl)-2-oxoacetamide
2-(1H-Indol-3-yl)-N-(5-methyl-isoxazol-3-yl)-2-oxo-acetamide
2-indol-3-yl-N-(5-methylisoxazol-3-yl)-2-oxoacetamide
2-INDOL-3-YL-N-(5-METHYLISOXAZOL-3-YL)-2-OXOETHANAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02543390 [DBID]

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: 1.711
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.84
ACD/KOC (pH 5.5): 273.79
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.69
ACD/KOC (pH 7.4): 271.38
Polar Surface Area: 88 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 186.7±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-010  (Modified Grain method)
    Subcooled liquid VP: 4.26E-008 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):  2385
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1481.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.030E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -15.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8847
   Biowin2 (Non-Linear Model)     :   0.9219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1315
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6761
 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):  5.68E-006 Pa (4.26E-008 mm Hg)
  Log Koa (Koawin est  ): 16.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  7.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.5210 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.616 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377
      Log Koc:  2.576 

 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 = 0.106 (BCF = 1.277)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+014  hours   (4.301E+012 days)
    Half-Life from Model Lake : 1.126E+015  hours   (4.692E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.53e-009       0.754        1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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