ChemSpider 2D Image | 5-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-ethyl-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one | C19H28N2O3

5-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-ethyl-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

  • Molecular FormulaC19H28N2O3
  • Average mass332.437 Da
  • Monoisotopic mass332.209991 Da
  • ChemSpider ID30473

More details:

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

25331-92-4 [RN]
4H-Indol-4-one, 5-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-ethyl-1,5,6,7-tetrahydro-2-methyl- [ACD/Index Name]
5-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-ethyl-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-on [German] [ACD/IUPAC Name]
5-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)-3-ethyl-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one [ACD/IUPAC Name]
5-(1,4-Dioxa-8-azaspiro[4.5]déc-8-ylméthyl)-3-éthyl-2-méthyl-1,5,6,7-tétrahydro-4H-indol-4-one [French] [ACD/IUPAC Name]
3-Ethyl-5-(4,4-ethylenedioxypiperidino-1-methyl)-6,7-dihydro-2-methylindol-4(5H)-one
3-Ethyl-6,7-dihydro-2-methyl-5-(4,4-ethylenedioxypiperidinomethyl)indole-4(5H)-one
4H-INDOL-4-ONE, 1,5,6,7-TETRAHYDRO-5-(1,4-DIOXA-8-AZASPIRO(4.5)DEC-8-YLMETHYL)-3
4H-Indol-4-one, 1,5,6,7-tetrahydro-5-(1,4-dioxa-8-azaspiro(4.5)dec-8-ylmethyl)-3-ethyl-2-methyl-
4H-Indol-4-one, 5-(1,4-dioxa-8-azaspiro(4.5)dec-8-ylmethyl)-3-ethyl-1,5,6,7-tetrahydro-2-methyl-
More...

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

803VX4VC4I [DBID]
AL-1612 [DBID]
UNII:803VX4VC4I [DBID]
AL 1612 [DBID]
BRN 1155952 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.2±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 7.89
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 36.12
ACD/KOC (pH 7.4): 147.73
Polar Surface Area: 55 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 274.2±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-009  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  80.98
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  917.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.176E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -12.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3238
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6794  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0430
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9490
 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):  4.47E-005 Pa (3.35E-007 mm Hg)
  Log Koa (Koawin est  ): 16.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  5.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.708 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.3237 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.173 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  448.1
      Log Koc:  2.651 

 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 = 1.162 (BCF = 14.53)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+011  hours   (1.253E+010 days)
    Half-Life from Model Lake :  3.28E+012  hours   (1.367E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       2.8e-008        0.739        1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.535           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

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