ChemSpider 2D Image | 6-(1H-Indol-4-ylmethyl)-7-methyl-1,4-dioxa-7-azaspiro[4.5]decane | C17H22N2O2

6-(1H-Indol-4-ylmethyl)-7-methyl-1,4-dioxa-7-azaspiro[4.5]decane

  • Molecular FormulaC17H22N2O2
  • Average mass286.369 Da
  • Monoisotopic mass286.168121 Da
  • ChemSpider ID113593

More details:

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

1,4-Dioxa-7-azaspiro[4.5]decane, 6-(1H-indol-4-ylmethyl)-7-methyl- [ACD/Index Name]
6-(1H-Indol-4-ylmethyl)-7-methyl-1,4-dioxa-7-azaspiro[4.5]decan [German] [ACD/IUPAC Name]
6-(1H-Indol-4-ylmethyl)-7-methyl-1,4-dioxa-7-azaspiro[4.5]decane [ACD/IUPAC Name]
6-(1H-Indol-4-ylméthyl)-7-méthyl-1,4-dioxa-7-azaspiro[4.5]décane [French] [ACD/IUPAC Name]
1,4-Dioxa-7-azaspiro[4.5]decane,6-(1H-indol-4-ylmethyl)-7-methyl-
102535-14-8 [RN]
6-(1H-Indol-4-ylmethyl)-7-methyl-1,4-dioxa-7-aza-spiro[4.5]decane
6-(4-Indolylmethyl)-7-methyl-1,4-dioxa-7-azaspiro(4,5)decane
6-4-Imdasd
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL291141/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.0±25.9 °C
Index of Refraction: 1.631
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 37 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 233.3±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  588.3
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.899E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4180
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0072  (months      )
   Biowin4 (Primary Survey Model) :   2.9051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0572
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3266
 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):  0.000385 Pa (2.89E-006 mm Hg)
  Log Koa (Koawin est  ): 13.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00779 
       Octanol/air (Koa) model:  19.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.219 
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 371.1724 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.748 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1551
      Log Koc:  3.191 

 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 = 1.470 (BCF = 29.5)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.929E+009  hours   (2.054E+008 days)
    Half-Life from Model Lake : 5.377E+010  hours   (2.241E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.44e-006       0.692        1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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