ChemSpider 2D Image | 1-Allyl-3-hydroxy-3-[2-(1-naphthyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one | C23H19NO3

1-Allyl-3-hydroxy-3-[2-(1-naphthyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC23H19NO3
  • Average mass357.402 Da
  • Monoisotopic mass357.136505 Da
  • ChemSpider ID2199145

More details:

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

1-Allyl-3-hydroxy-3-(2-naphthalen-1-yl-2-oxo-ethyl)-1,3-dihydro-indol-2-one
1-Allyl-3-hydroxy-3-[2-(1-naphthyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-Allyl-3-hydroxy-3-[2-(1-naphthyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-Allyl-3-hydroxy-3-[2-(1-naphtyl)-2-oxoéthyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1,3-dihydro-3-hydroxy-3-[2-(1-naphthalenyl)-2-oxoethyl]-1-(2-propen-1-yl)- [ACD/Index Name]
(3S)-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-enylindol-2-one
3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1-prop-2-enylindol-2-one
3-hydroxy-3-[2-(naphthalen-1-yl)-2-oxoethyl]-1-(prop-2-en-1-yl)-1,3-dihydro-2H-indol-2-one
3-HYDROXY-3-[2-(NAPHTHALEN-1-YL)-2-OXOETHYL]-1-(PROP-2-EN-1-YL)INDOL-2-ONE
443666-10-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04819138 [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: 638.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 340.0±31.5 °C
    Index of Refraction: 1.667
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.10
    ACD/KOC (pH 5.5): 1626.71
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.06
    ACD/KOC (pH 7.4): 1626.42
    Polar Surface Area: 58 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 281.8±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-014  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  6.995
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6104
   Biowin2 (Non-Linear Model)     :   0.1749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1205  (months      )
   Biowin4 (Primary Survey Model) :   3.3618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1686
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6762
 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):  9.4E-010 Pa (7.05E-012 mm Hg)
  Log Koa (Koawin est  ): 14.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+003 
       Octanol/air (Koa) model:  92 
   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 =  67.5874 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1223
      Log Koc:  3.088 

 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 = 1.077 (BCF = 11.94)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.749E+009  hours   (2.812E+008 days)
    Half-Life from Model Lake : 7.363E+010  hours   (3.068E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0513          3.26         1000       
   Water     12.3            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.823           1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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