ChemSpider 2D Image | 3-(8,8-Diisobutyl-2-azaspiro[4.5]dec-2-yl)-N,N-dimethyl-1-propanamine | C22H44N2

3-(8,8-Diisobutyl-2-azaspiro[4.5]dec-2-yl)-N,N-dimethyl-1-propanamine

  • Molecular FormulaC22H44N2
  • Average mass336.598 Da
  • Monoisotopic mass336.350464 Da
  • ChemSpider ID8038303

More details:

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

2-Azaspiro[4.5]decane-2-propanamine, N,N-dimethyl-8,8-bis(2-methylpropyl)- [ACD/Index Name]
3-(8,8-Diisobutyl-2-azaspiro[4.5]dec-2-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(8,8-Diisobutyl-2-azaspiro[4.5]dec-2-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(8,8-Diisobutyl-2-azaspiro[4.5]déc-2-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-[8,8-bis(2-methylpropyl)-2-azaspiro[4.5]dec-2-yl]-N,N-dimethylpropan-1-amine
[3-(8,8-Diisobutyl-2-aza-spiro[4.5]dec-2-yl)-propyl]-dimethyl-amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 383.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 163.2±6.8 °C
Index of Refraction: 1.497
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 4.96
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 11.34
ACD/KOC (pH 7.4): 20.25
Polar Surface Area: 6 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 35.0±5.0 dyne/cm
Molar Volume: 367.3±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-006  (Modified Grain method)
    Subcooled liquid VP: 5.98E-005 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):  0.08001
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-007  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.216E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -4.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1911
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5215  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4792  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0374
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5014
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8104 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.174E+005
      Log Koc:  5.856 

 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 = 4.690 (BCF = 4.893e+004)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3825  hours   (159.4 days)
    Half-Life from Model Lake : 4.188E+004  hours   (1745 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00612         1.38         1000       
   Water     0.845           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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