ChemSpider 2D Image | 2H-Indol-2-one, 3-(1-hexynyl)-1,3-dihydro-3-hydroxy-1-methyl- | C15H17NO2

2H-Indol-2-one, 3-(1-hexynyl)-1,3-dihydro-3-hydroxy-1-methyl-

  • Molecular FormulaC15H17NO2
  • Average mass243.301 Da
  • Monoisotopic mass243.125931 Da
  • ChemSpider ID2291483

More details:






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

2H-Indol-2-one, 3-(1-hexyn-1-yl)-1,3-dihydro-3-hydroxy-1-methyl- [ACD/Index Name]
2H-Indol-2-one, 3-(1-hexynyl)-1,3-dihydro-3-hydroxy-1-methyl-
3-(1-Hexin-1-yl)-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-(1-Hexyn-1-yl)-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-(1-Hexyn-1-yl)-3-hydroxy-1-méthyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-(Hex-1-yn-1-yl)-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-one
149916-73-4 [RN]
1-methyl-3-(1-hexynyl)-3-hydroxy-2-indolinone
1-Mhhi
2H-Indol-2-one,3-(1-hexyn-1-yl)-1,3-dihydro-3-hydroxy-1-methyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 469.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 69.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.17
ACD/KOC (pH 5.5): 471.82
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.99
ACD/KOC (pH 7.4): 469.67
Polar Surface Area: 41 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 203.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-007 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):  293.3
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3292.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.604E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -6.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.9142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3645
   Biowin6 (MITI Non-Linear Model):   0.1969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8466
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 9.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.000463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.0358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4712 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.762 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.2
      Log Koc:  1.969 

 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 = 1.052 (BCF = 11.28)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.697E+005  hours   (1.541E+004 days)
    Half-Life from Model Lake : 4.034E+006  hours   (1.681E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.0869          5.52         1000       
   Water     20.8            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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