ChemSpider 2D Image | Ethyl 3-[(1,4-dioxa-8-azaspiro[4.5]dec-8-ylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate | C21H27N3O6

Ethyl 3-[(1,4-dioxa-8-azaspiro[4.5]dec-8-ylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate

  • Molecular FormulaC21H27N3O6
  • Average mass417.456 Da
  • Monoisotopic mass417.189972 Da
  • ChemSpider ID572897

More details:

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

1H-Indole-2-carboxylic acid, 3-[[2-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)acetyl]amino]-5-methoxy-, ethyl ester [ACD/Index Name]
3-{[2-(1,4-Dioxa-8-azaspiro[4.5]déc-8-yl)acétyl]amino}-5-méthoxy-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[(1,4-dioxa-8-azaspiro[4.5]dec-8-ylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-[(1,4-dioxa-8-azaspiro[4.5]dec-8-ylacetyl)amino]-5-methoxy-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
306966-27-8 [RN]
ethyl 3-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamido)-5-methoxy-1H-indole-2-carboxylate
ethyl 3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate

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

MLS000037392 [DBID]
SMR000039912 [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: 664.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 355.9±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 109.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.39
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 14.77
    ACD/KOC (pH 5.5): 74.82
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 496.99
    ACD/KOC (pH 7.4): 2516.79
    Polar Surface Area: 102 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 309.9±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.13E-011 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):  47.69
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4310.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -19.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0189
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8202  (months      )
   Biowin4 (Primary Survey Model) :   3.2960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3642
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4190
 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):  8.17E-009 Pa (6.13E-011 mm Hg)
  Log Koa (Koawin est  ): 21.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  367 
       Octanol/air (Koa) model:  3.69E+008 
   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 = 313.3857 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.574 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  485.1
      Log Koc:  2.686 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.832 (BCF = 6.791)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.524E+017  hours   (3.135E+016 days)
    Half-Life from Model Lake : 8.208E+018  hours   (3.42E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.98e-010       0.819        1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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