ChemSpider 2D Image | 2,8-Dibenzyl-2,8-diazaspiro[5.5]undecane | C23H30N2

2,8-Dibenzyl-2,8-diazaspiro[5.5]undecane

  • Molecular FormulaC23H30N2
  • Average mass334.498 Da
  • Monoisotopic mass334.240906 Da
  • ChemSpider ID489952

More details:






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

2,8-Diazaspiro[5.5]undecane, 2,8-bis(phenylmethyl)- [ACD/Index Name]
2,8-Dibenzyl-2,8-diazaspiro[5.5]undecan [German] [ACD/IUPAC Name]
2,8-Dibenzyl-2,8-diazaspiro[5.5]undecane [ACD/IUPAC Name]
2,8-Dibenzyl-2,8-diazaspiro[5.5]undécane [French] [ACD/IUPAC Name]
2,8-Dibenzyl-2,8-diazaspiro[5,5]undecane
398470-34-3 [RN]

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

A2089/0087876 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 446.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 199.5±13.2 °C
Index of Refraction: 1.611
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.50
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): 2.43
ACD/BCF (pH 7.4): 11.47
ACD/KOC (pH 7.4): 43.90
Polar Surface Area: 6 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 305.5±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  2.465
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.892E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2500
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7823  (months      )
   Biowin4 (Primary Survey Model) :   2.6455  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2565
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1406
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 13.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  8.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4508 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.663E+006
      Log Koc:  6.425 

 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 = 3.359 (BCF = 2284)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.499E+006  hours   (3.541E+005 days)
    Half-Life from Model Lake : 9.271E+007  hours   (3.863E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.000757        1.24         1000       
   Water     5.1             1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  27.6            1.3e+004     0          
     Persistence Time: 3.82e+003 hr




                    

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