ChemSpider 2D Image | 2,8-Dibenzyl-2,8-diazaspiro[5.5]undecane-1,7-dione | C23H26N2O2

2,8-Dibenzyl-2,8-diazaspiro[5.5]undecane-1,7-dione

  • Molecular FormulaC23H26N2O2
  • Average mass362.465 Da
  • Monoisotopic mass362.199432 Da
  • ChemSpider ID895719

More details:

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

2,8-Diazaspiro[5.5]undecane-1,7-dione, 2,8-bis(phenylmethyl)- [ACD/Index Name]
2,8-Dibenzyl-2,8-diazaspiro[5.5]undecan-1,7-dion [German] [ACD/IUPAC Name]
2,8-Dibenzyl-2,8-diazaspiro[5.5]undecane-1,7-dione [ACD/IUPAC Name]
2,8-Dibenzyl-2,8-diazaspiro[5.5]undécane-1,7-dione [French] [ACD/IUPAC Name]
128244-02-0 [RN]
2,8-BIS(PHENYLMETHYL)-2,8-DIAZASPIRO[5.5]UNDECANE-1,7-DIONE
2,8-bisbenzyl-2,8-diazaspiro[5.5]undecane-1,7-dione
2,8-Diazaspiro[5.5]undecane-1,7-dione,2,8-bis(phenylmethyl)-
2,8-Dibenzyl-2,8-diaza-spiro[5.5]undecane-1,7-dione
AC1LKGYB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1860/0078231 [DBID]
AG-205/37179101 [DBID]
MLS000108917 [DBID]
SMR000104866 [DBID]
ZINC00716522 [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: 613.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 283.7±23.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 106.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 736.65
    ACD/KOC (pH 5.5): 3926.31
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 736.65
    ACD/KOC (pH 7.4): 3926.32
    Polar Surface Area: 41 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 56.0±5.0 dyne/cm
    Molar Volume: 299.2±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-009 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):  1.303
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.298E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0675
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1216  (months      )
   Biowin4 (Primary Survey Model) :   3.5920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8866
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 15.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5562 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.286E+005
      Log Koc:  5.517 

 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 = 2.547 (BCF = 352.5)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.531E+009  hours   (1.888E+008 days)
    Half-Life from Model Lake : 4.943E+010  hours   (2.06E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000932        3.74         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.2             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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