ChemSpider 2D Image | N-(5-Methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide | C19H14N4O4

N-(5-Methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide

  • Molecular FormulaC19H14N4O4
  • Average mass362.339 Da
  • Monoisotopic mass362.101501 Da
  • ChemSpider ID1084817

More details:

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

1H-Isoindole-5-carboxamide, 2,3-dihydro-N-(5-methyl-3-isoxazolyl)-1,3-dioxo-2-(3-pyridinylmethyl)- [ACD/Index Name]
N-(5-Methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(3-pyridinylméthyl)-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindoline-5-carboxamide
1,3-diketo-N-(5-methylisoxazol-3-yl)-2-(3-pyridylmethyl)isoindoline-5-carboxamide
1,3-Dioxo-2-pyridin-3-ylmethyl-2,3-dihydro-1H-isoindole-5-carboxylic acid (5-methyl-isoxazol-3-yl)-amide
N-(5-methyl-1,2-oxazol-3-yl)-1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
N-(5-methyl-3-isoxazolyl)-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide

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

MLS000049701 [DBID]
SMR000076335 [DBID]
ZINC01115961 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.699
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.58
ACD/KOC (pH 5.5): 169.02
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.90
ACD/KOC (pH 7.4): 192.32
Polar Surface Area: 105 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 79.9±3.0 dyne/cm
Molar Volume: 245.3±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-015  (Modified Grain method)
    Subcooled liquid VP: 3.51E-012 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):  5404
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  498.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -18.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6853
   Biowin2 (Non-Linear Model)     :   0.3761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0552  (months      )
   Biowin4 (Primary Survey Model) :   3.4431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2212
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2333
 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):  4.68E-010 Pa (3.51E-012 mm Hg)
  Log Koa (Koawin est  ): 20.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+003 
       Octanol/air (Koa) model:  3.04E+007 
   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 = 171.8477 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 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    :  1.769E+004
      Log Koc:  4.248 

 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 = 0.458 (BCF = 2.872)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.783E+017  hours   (7.43E+015 days)
    Half-Life from Model Lake : 1.945E+018  hours   (8.105E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.95e-008       1.49         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement