ChemSpider 2D Image | 3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one | C18H25NO3

3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one

  • Molecular FormulaC18H25NO3
  • Average mass303.396 Da
  • Monoisotopic mass303.183441 Da
  • ChemSpider ID8055177

More details:

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

1-Azaspiro[4.5]decan-2-one, 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy- [ACD/Index Name]
3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-on [German] [ACD/IUPAC Name]
3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one [ACD/IUPAC Name]
3-(2,5-Diméthylphényl)-4-hydroxy-8-méthoxy-1-azaspiro[4.5]décan-2-one [French] [ACD/IUPAC Name]
1172134-12-1 [RN]
AGN-PC-0MV124

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 270.6±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.91
ACD/KOC (pH 5.5): 306.71
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.91
ACD/KOC (pH 7.4): 306.71
Polar Surface Area: 59 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 258.7±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 9.33E-010 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):  136.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6367.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.696E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6047
   Biowin2 (Non-Linear Model)     :   0.2866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1891  (months      )
   Biowin4 (Primary Survey Model) :   3.3761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3684
   Biowin6 (MITI Non-Linear Model):   0.1084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7824
 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):  1.24E-007 Pa (9.33E-010 mm Hg)
  Log Koa (Koawin est  ): 15.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0927 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.913 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    :  59.04
      Log Koc:  1.771 

 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 = 1.045 (BCF = 11.09)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.271E+011  hours   (3.863E+010 days)
    Half-Life from Model Lake : 1.011E+013  hours   (4.214E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       8.85e-006       3.83         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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