ChemSpider 2D Image | 3-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-5-methoxy-1H-indole | C17H19NO3

3-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-5-methoxy-1H-indole

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID2044764

More details:

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

185383-63-5 [RN]
1H-Indole, 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5-methoxy- [ACD/Index Name]
3-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-5-methoxy-1H-indol [German] [ACD/IUPAC Name]
3-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)-5-methoxy-1H-indole [ACD/IUPAC Name]
3-(1,4-Dioxaspiro[4.5]déc-7-én-8-yl)-5-méthoxy-1H-indole [French] [ACD/IUPAC Name]
5-methoxy-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1H-indole
[185383-63-5] [RN]
3-(1,4-Dioxaspiro[4,5]dec-7-en-8-yl)-5-methoxy-1H-indole
3-(1,4-DIOXASPIRO[4.5]DEC-7-EN-8-YL)-5-METHOXY-1H-INDOLE;
3-{1,4-dioxaspiro[4.5]dec-7-en-8-yl}-5-methoxy-1H-indole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03884041 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 489.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 174.2±19.0 °C
    Index of Refraction: 1.636
    Molar Refractivity: 80.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.60
    ACD/KOC (pH 5.5): 827.04
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.60
    ACD/KOC (pH 7.4): 827.04
    Polar Surface Area: 43 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 54.2±5.0 dyne/cm
    Molar Volume: 225.2±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-006 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):  3.047
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1350
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2671
   Biowin6 (MITI Non-Linear Model):   0.0763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9695
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  8.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.1383 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.238 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  843.4
      Log Koc:  2.926 

 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 = 2.627 (BCF = 423.9)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.381E+007  hours   (2.659E+006 days)
    Half-Life from Model Lake : 6.961E+008  hours   (2.9E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000151        0.227        1000       
   Water     10.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.22            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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