ChemSpider 2D Image | N,N-Dimethyl-8,8-dipropyl-2-azaspiro(4.5)decane-2-propanamide | C20H38N2O

N,N-Dimethyl-8,8-dipropyl-2-azaspiro(4.5)decane-2-propanamide

  • Molecular FormulaC20H38N2O
  • Average mass322.529 Da
  • Monoisotopic mass322.298401 Da
  • ChemSpider ID19980228

More details:

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

2-Azaspiro[4.5]decane-2-propanamide, N,N-dimethyl-8,8-dipropyl- [ACD/Index Name]
3-(8,8-Dipropyl-2-azaspiro[4.5]dec-2-yl)-N,N-dimethylpropanamid [German] [ACD/IUPAC Name]
3-(8,8-Dipropyl-2-azaspiro[4.5]dec-2-yl)-N,N-dimethylpropanamide [ACD/IUPAC Name]
3-(8,8-Dipropyl-2-azaspiro[4.5]déc-2-yl)-N,N-diméthylpropanamide [French] [ACD/IUPAC Name]
N,N-Dimethyl-8,8-dipropyl-2-azaspiro(4.5)decane-2-propanamide
123018-34-8 [RN]
2-Azaspiro[4.5]decane-2-propanamine,N,N-dimethyl-8,8-dipropyl-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 432.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 159.2±16.4 °C
Index of Refraction: 1.508
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 9.97
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 35.14
ACD/KOC (pH 7.4): 125.93
Polar Surface Area: 24 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 330.6±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-007  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  0.3621
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.618E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2310
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7532  (months      )
   Biowin4 (Primary Survey Model) :   2.9929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3658
   Biowin6 (MITI Non-Linear Model):   0.1637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4776
 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):  0.00113 Pa (8.47E-006 mm Hg)
  Log Koa (Koawin est  ): 13.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  3.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0875 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5434 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+005
      Log Koc:  5.009 

 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 = 3.265 (BCF = 1841)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.838E+006  hours   (1.599E+005 days)
    Half-Life from Model Lake : 4.186E+007  hours   (1.744E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.00109         1.8          1000       
   Water     5.62            1.44e+003    1000       
   Soil      70.7            2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

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