ChemSpider 2D Image | 9-Benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione | C16H20N2O2

9-Benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID239291

More details:

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

189333-48-0 [RN]
3,9-Diazaspiro[5.5]undecane-2,4-dione, 9-(phenylmethyl)- [ACD/Index Name]
9-Benzyl-3,9-diazaspiro[5.5]undecan-2,4-dion [German] [ACD/IUPAC Name]
9-Benzyl-3,9-diazaspiro[5.5]undecane-2,4-dione [ACD/IUPAC Name]
9-Benzyl-3,9-diazaspiro[5.5]undécane-2,4-dione [French] [ACD/IUPAC Name]
[189333-48-0] [RN]
19035-79-1 [RN]
3-(3-Methylisoxazol-5-yl)propan-1-ol
9-(phenylmethyl)- 3,9-Diazaspiro[5.5]undecane-2,4-dione
9-(PHENYLMETHYL)-3,9-DIAZASPIRO[5.5]UNDECANE-2,4-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS126555 [DBID]
AIDS-126555 [DBID]
CCRIS 4693 [DBID]
NSC116044 [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: 458.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.0±28.7 °C
    Index of Refraction: 1.597
    Molar Refractivity: 76.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 15.53
    Polar Surface Area: 49 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 52.7±5.0 dyne/cm
    Molar Volume: 225.2±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-011  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  1315
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9560.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.685E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3568
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1524  (months      )
   Biowin4 (Primary Survey Model) :   3.0183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0116
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5594
 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):  5.6E-007 Pa (4.2E-009 mm Hg)
  Log Koa (Koawin est  ): 11.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36 
       Octanol/air (Koa) model:  0.0902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9486 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5758
      Log Koc:  3.760 

 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 = 0.318 (BCF = 2.082)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.951E+008  hours   (2.896E+007 days)
    Half-Life from Model Lake : 7.583E+009  hours   (3.16E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00415         2.31         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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