ChemSpider 2D Image | 8-{[3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane | C19H24N2O6

8-{[3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane

  • Molecular FormulaC19H24N2O6
  • Average mass376.404 Da
  • Monoisotopic mass376.163422 Da
  • ChemSpider ID2495347

More details:

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

[3-(2,5-Dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl](1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methanon [German] [ACD/IUPAC Name]
[3-(2,5-Dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl](1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methanone [ACD/IUPAC Name]
[3-(2,5-Diméthoxyphényl)-4,5-dihydro-1,2-oxazol-5-yl](1,4-dioxa-8-azaspiro[4.5]déc-8-yl)méthanone [French] [ACD/IUPAC Name]
8-{[3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane
Methanone, [3-(2,5-dimethoxyphenyl)-4,5-dihydro-5-isoxazolyl]-1,4-dioxa-8-azaspiro[4.5]dec-8-yl- [ACD/Index Name]
[3-(2,5-Dimethoxy-phenyl)-4,5-dihydro-isoxazol-5-yl]-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-methanone
3-(2,5-dimethoxyphenyl)(4,5-dihydroisoxazol-5-yl) 1,4-dioxa-8-azaspiro[4.5]dec-8-yl ketone
8-{[3-(2,5-dimethoxyphenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane

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

MLS000092708 [DBID]
SMR000028399 [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: 586.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.91
ACD/KOC (pH 5.5): 166.60
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.91
ACD/KOC (pH 7.4): 166.60
Polar Surface Area: 79 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 273.2±7.0 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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-010  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  108.8
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1637
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9674  (months      )
   Biowin4 (Primary Survey Model) :   3.4914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3560
   Biowin6 (MITI Non-Linear Model):   0.0630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4706
 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):  6.77E-006 Pa (5.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1456 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  542.9
      Log Koc:  2.735 

 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 = 0.738 (BCF = 5.467)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.997E+012  hours   (1.249E+011 days)
    Half-Life from Model Lake :  3.27E+013  hours   (1.362E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       7.26e-008       2.94         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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