ChemSpider 2D Image | 8-(4-{[(2S)-2,3-Dihydro-1,4-benzodioxin-2-ylmethyl]amino}butyl)-8-azaspiro[4.5]decane-7,9-dione | C22H30N2O4

8-(4-{[(2S)-2,3-Dihydro-1,4-benzodioxin-2-ylmethyl]amino}butyl)-8-azaspiro[4.5]decane-7,9-dione

  • Molecular FormulaC22H30N2O4
  • Average mass386.485 Da
  • Monoisotopic mass386.220551 Da
  • ChemSpider ID5036983

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

8-(4-{[(2S)-2,3-Dihydro-1,4-benzodioxin-2-ylmethyl]amino}butyl)-8-azaspiro[4.5]decan-7,9-dion [German] [ACD/IUPAC Name]
8-(4-{[(2S)-2,3-Dihydro-1,4-benzodioxin-2-ylmethyl]amino}butyl)-8-azaspiro[4.5]decane-7,9-dione [ACD/IUPAC Name]
8-(4-{[(2S)-2,3-Dihydro-1,4-benzodioxin-2-ylméthyl]amino}butyl)-8-azaspiro[4.5]décane-7,9-dione [French] [ACD/IUPAC Name]
8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[[[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]amino]butyl]- [ACD/Index Name]
8-{4-[(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-amino]-butyl}-8-aza-spiro[4.5]decane-7,9-dione

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

NCGC00024575-01 [DBID]
Tocris-0412 [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: 578.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.7±28.2 °C
Index of Refraction: 1.586
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 4.76
ACD/KOC (pH 7.4): 40.82
Polar Surface Area: 68 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 315.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-012  (Modified Grain method)
    Subcooled liquid VP: 2.92E-010 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):  6.775
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.182E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -12.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7973
   Biowin2 (Non-Linear Model)     :   0.8028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0411  (months      )
   Biowin4 (Primary Survey Model) :   3.3342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4842
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0172
 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):  3.89E-008 Pa (2.92E-010 mm Hg)
  Log Koa (Koawin est  ): 15.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.1 
       Octanol/air (Koa) model:  1.22E+003 
   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 = 155.7576 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   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    :  3.989E+004
      Log Koc:  4.601 

 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 = 1.769 (BCF = 58.77)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+011  hours   (5.987E+009 days)
    Half-Life from Model Lake : 1.568E+012  hours   (6.532E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0002          1.65         1000       
   Water     9.92            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.413           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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