ChemSpider 2D Image | 2-Phenyl-1,2,4-triazaspiro[4.5]decan-3-one | C13H17N3O

2-Phenyl-1,2,4-triazaspiro[4.5]decan-3-one

  • Molecular FormulaC13H17N3O
  • Average mass231.294 Da
  • Monoisotopic mass231.137161 Da
  • ChemSpider ID1215299

More details:

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

1,2,4-Triazaspiro[4.5]decan-3-one, 2-phenyl- [ACD/Index Name]
2-Phenyl-1,2,4-triazaspiro[4.5]decan-3-on [German] [ACD/IUPAC Name]
2-Phenyl-1,2,4-triazaspiro[4.5]decan-3-one [ACD/IUPAC Name]
2-Phényl-1,2,4-triazaspiro[4.5]décan-3-one [French] [ACD/IUPAC Name]
73150-79-5 [RN]
cid_1473313
MFCD00140479 [MDL number]

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

MLS000539526 [DBID]
SMR000125184 [DBID]
ZINC01384905 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.629
    Molar Refractivity: 66.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.58
    ACD/KOC (pH 5.5): 585.32
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.58
    ACD/KOC (pH 7.4): 585.32
    Polar Surface Area: 44 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 187.0±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  799.5
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.689E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -6.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5816
   Biowin2 (Non-Linear Model)     :   0.4502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1416
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3572
 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):  0.000813 Pa (6.1E-006 mm Hg)
  Log Koa (Koawin est  ): 8.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  5.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.00458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4818 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.85
      Log Koc:  1.689 

 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 = 0.719 (BCF = 5.233)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+005  hours   (5139 days)
    Half-Life from Model Lake : 1.346E+006  hours   (5.606E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0582          3.07         1000       
   Water     28.5            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.0928          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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