ChemSpider 2D Image | 6-(3-Chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3-one | C15H18ClNO3

6-(3-Chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3-one

  • Molecular FormulaC15H18ClNO3
  • Average mass295.761 Da
  • Monoisotopic mass295.097534 Da
  • ChemSpider ID62034

More details:






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

1-Oxa-4-azaspiro[4.5]decan-3-one, 6-(3-chlorophenoxy)-2-methyl- [ACD/Index Name]
6-(3-Chlorophenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3-one [ACD/IUPAC Name]
6-(3-Chlorophénoxy)-2-méthyl-1-oxa-4-azaspiro[4.5]décan-3-one [French] [ACD/IUPAC Name]
6-(3-Chlorphenoxy)-2-methyl-1-oxa-4-azaspiro[4.5]decan-3-on [German] [ACD/IUPAC Name]
Enilospirona [Spanish]
enilospirone [INN]
Enilospironum [Latin]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 497.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.9±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.92
ACD/KOC (pH 5.5): 579.96
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.92
ACD/KOC (pH 7.4): 579.96
Polar Surface Area: 48 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 229.9±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 9.04E-007 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):  0.6472
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  263.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2351
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0058  (months      )
   Biowin4 (Primary Survey Model) :   3.3750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3664
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4100
 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):  0.000121 Pa (9.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  6.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0434 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.9
      Log Koc:  2.181 

 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 = 3.179 (BCF = 1512)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.682E+006  hours   (4.034E+005 days)
    Half-Life from Model Lake : 1.056E+008  hours   (4.401E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000871        2.98         1000       
   Water     6.04            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  20.1            1.3e+004     0          
     Persistence Time: 3.52e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form