ChemSpider 2D Image | 2-(4-Methylphenyl)-3-oxo-1,2,4,8-tetraazaspiro[4.5]decane-8-carboxamide | C14H19N5O2

2-(4-Methylphenyl)-3-oxo-1,2,4,8-tetraazaspiro[4.5]decane-8-carboxamide

  • Molecular FormulaC14H19N5O2
  • Average mass289.333 Da
  • Monoisotopic mass289.153870 Da
  • ChemSpider ID1218389

More details:

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

1,2,4,8-Tetraazaspiro[4.5]decane-8-carboxamide, 2-(4-methylphenyl)-3-oxo- [ACD/Index Name]
2-(4-Methylphenyl)-3-oxo-1,2,4,8-tetraazaspiro[4.5]decan-8-carboxamid [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-3-oxo-1,2,4,8-tetraazaspiro[4.5]decane-8-carboxamide [ACD/IUPAC Name]
2-(4-Méthylphényl)-3-oxo-1,2,4,8-tétraazaspiro[4.5]décane-8-carboxamide [French] [ACD/IUPAC Name]
2-(4-METHYLPHENYL)-3-OXO-1,2,4,8-TETRAAZASPIRO(4.5)DECANE-8-CARBOXAMIDE
339279-31-1 [RN]
MFCD00794659 [MDL number]

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

ZINC01388967 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 78.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 58.98
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.09
    ACD/KOC (pH 7.4): 58.98
    Polar Surface Area: 91 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 71.0±5.0 dyne/cm
    Molar Volume: 209.8±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  1259
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5526e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -17.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4805
   Biowin2 (Non-Linear Model)     :   0.0957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3008
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7317
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  4.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6033 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656
      Log Koc:  2.817 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+016  hours   (6.084E+014 days)
    Half-Life from Model Lake : 1.593E+017  hours   (6.638E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.07e-010       2.74         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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