ChemSpider 2D Image | 5'-Amino-2'-methyl-2-oxo-1,2-dihydro-4'H-spiro[indole-3,7'-[1,3]oxazolo[5,4-b]pyridine]-6'-carbonitrile | C15H11N5O2

5'-Amino-2'-methyl-2-oxo-1,2-dihydro-4'H-spiro[indole-3,7'-[1,3]oxazolo[5,4-b]pyridine]-6'-carbonitrile

  • Molecular FormulaC15H11N5O2
  • Average mass293.280 Da
  • Monoisotopic mass293.091278 Da
  • ChemSpider ID13063196

More details:

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

5'-Amino-2'-methyl-2-oxo-1,2-dihydro-4'H-spiro[indole-3,7'-[1,3]oxazolo[5,4-b]pyridine]-6'-carbonitrile [ACD/IUPAC Name]
Spiro[3H-indole-3,7'(4'H)-oxazolo[5,4-b]pyridine]-6'-carbonitrile, 5'-amino-1,2-dihydro-2'-methyl-2-oxo- [ACD/Index Name]
5-amino-2-methyl-11-oxospiro[4,7-dihydro-1,3-oxazolo[5,4-b]pyridine-7,3'-indoline]-6-carbonitrile
5'-amino-2'-methyl-2-oxospiro[1H-indole-3,7'-4H-[1,3]oxazolo[5,4-b]pyridine]-6'-carbonitrile
919734-23-9 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 652.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.1±31.5 °C
    Index of Refraction: 1.741
    Molar Refractivity: 75.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.82
    ACD/KOC (pH 5.5): 122.74
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.80
    ACD/KOC (pH 7.4): 122.41
    Polar Surface Area: 117 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 91.8±5.0 dyne/cm
    Molar Volume: 187.9±5.0 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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  1020
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6671e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.886E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -17.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9159
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0170  (months      )
   Biowin4 (Primary Survey Model) :   3.2778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0554
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9200
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  6.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4677 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.494 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4926
      Log Koc:  3.693 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.556E+016  hours   (1.482E+015 days)
    Half-Life from Model Lake : 3.879E+017  hours   (1.616E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.51e-010       4.98         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement