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ChemSpider 2D Image | Indolin-1-yl(5-methylisoxazol-3-yl)methanone | C13H12N2O2

Indolin-1-yl(5-methylisoxazol-3-yl)methanone

  • Molecular FormulaC13H12N2O2
  • Average mass228.247 Da
  • Monoisotopic mass228.089874 Da
  • ChemSpider ID2242943

More details:

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

2,3-Dihydro-1H-indol-1-yl(5-methyl-1,2-oxazol-3-yl)methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(5-methyl-1,2-oxazol-3-yl)methanone [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(5-méthyl-1,2-oxazol-3-yl)méthanone [French] [ACD/IUPAC Name]
830339-85-0 [RN]
Indolin-1-yl(5-methylisoxazol-3-yl)methanone
Methanone, (2,3-dihydro-1H-indol-1-yl)(5-methyl-3-isoxazolyl)- [ACD/Index Name]
(2,3-DIHYDRO-1H-INDOL-1-YL)(5-METHYL-3-ISOXAZOLYL)-METHANONE
(2,3-Dihydro-indol-1-yl)-(5-methyl-isoxazol-3-yl)-methanone
1-[(5-methyl-3-isoxazolyl)carbonyl]indoline
2,3-dihydroindol-1-yl-(5-methyl-1,2-oxazol-3-yl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04749803 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.4±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.52
    ACD/KOC (pH 5.5): 212.50
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.52
    ACD/KOC (pH 7.4): 212.50
    Polar Surface Area: 46 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 178.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-006  (Modified Grain method)
    Subcooled liquid VP: 6.71E-005 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):  292.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  702.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.446E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2063
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8225
 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):  0.00895 Pa (6.71E-005 mm Hg)
  Log Koa (Koawin est  ): 10.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  0.00998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  0.444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0264 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  814.8
      Log Koc:  2.911 

 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 = 1.128 (BCF = 13.41)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.273E+006  hours   (2.614E+005 days)
    Half-Life from Model Lake : 6.844E+007  hours   (2.852E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00122         8.84         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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