ChemSpider 2D Image | 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-methylindol-2-one | C16H19NO4

3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-methylindol-2-one

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID2146699

More details:

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

2H-Indol-2-one, 1,3-dihydro-3-hydroxy-1-methyl-3-(tetrahydro-6,6-dimethyl-4-oxo-2H-pyran-3-yl)- [ACD/Index Name]
3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-methyl-2,3-dihydro-1H-indol-2-one
3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-methylindol-2-one
3-(6,6-Dimethyl-4-oxotetrahydro-2H-pyran-3-yl)-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-(6,6-Dimethyl-4-oxotetrahydro-2H-pyran-3-yl)-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-(6,6-Diméthyl-4-oxotétrahydro-2H-pyran-3-yl)-3-hydroxy-1-méthyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
118959-31-2 [RN]
3-(6,6-Dimethyl-4-oxo-tetrahydro-pyran-3-yl)-3-hydroxy-1-methyl-1,3-dihydro-indol-2-one
AC1MFHJV
AGN-PC-0JWL3F
More...

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

BAS 00337735 [DBID]
ChemDiv1_003138 [DBID]
MLS000109304 [DBID]
SMR000105248 [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: 534.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 277.3±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.62
    ACD/KOC (pH 5.5): 87.47
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.62
    ACD/KOC (pH 7.4): 87.44
    Polar Surface Area: 67 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 227.6±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-010  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  1.796e+004
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.052E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -11.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1116
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0502  (months      )
   Biowin4 (Primary Survey Model) :   3.2969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8704
 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):  9.75E-007 Pa (7.31E-009 mm Hg)
  Log Koa (Koawin est  ): 11.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  0.0583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0776 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+010  hours   (5.32E+008 days)
    Half-Life from Model Lake : 1.393E+011  hours   (5.804E+009 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       0.000139        4.2          1000       
   Water     49              1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement