ChemSpider 2D Image | 2-Benzyl-2,8-diazaspiro[4.5]decane | C15H22N2

2-Benzyl-2,8-diazaspiro[4.5]decane

  • Molecular FormulaC15H22N2
  • Average mass230.349 Da
  • Monoisotopic mass230.178299 Da
  • ChemSpider ID19182836

More details:

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

2,8-Diazaspiro[4.5]decane, 2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-2,8-diazaspiro[4.5]decan [German] [ACD/IUPAC Name]
2-Benzyl-2,8-diazaspiro[4.5]decane [ACD/IUPAC Name]
2-Benzyl-2,8-diazaspiro[4.5]décane [French] [ACD/IUPAC Name]
867009-61-8 [RN]
[867009-61-8] [RN]
2,8-Diazaspiro[4.5]decane,2-(phenylmethyl)-
2-benzyl-2,8-diaza-spiro4.5decane
Benzenamine, 2-(1-naphthalenyl)- [ACD/Index Name]
MFCD11109550 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 340.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 134.1±16.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 71.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): -1.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 15 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 44.8±5.0 dyne/cm
    Molar Volume: 214.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000226 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):  1112
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.460E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -7.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5306
   Biowin2 (Non-Linear Model)     :   0.2143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1664
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5021
 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):  0.0301 Pa (0.000226 mm Hg)
  Log Koa (Koawin est  ): 10.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-005 
       Octanol/air (Koa) model:  0.00815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00358 
       Mackay model           :  0.0079 
       Octanol/air (Koa) model:  0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.3053 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.816E+004
      Log Koc:  4.450 

 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 = 1.503 (BCF = 31.83)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+006  hours   (6.934E+004 days)
    Half-Life from Model Lake : 1.815E+007  hours   (7.564E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00393         1.42         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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