ChemSpider 2D Image | 3-{[(3-Methoxyphenyl)amino]methylene}-1,5-dioxaspiro[5.5]undecane-2,4-dione | C17H19NO5

3-{[(3-Methoxyphenyl)amino]methylene}-1,5-dioxaspiro[5.5]undecane-2,4-dione

  • Molecular FormulaC17H19NO5
  • Average mass317.336 Da
  • Monoisotopic mass317.126312 Da
  • ChemSpider ID662417

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

1,5-Dioxaspiro[5.5]undecane-2,4-dione, 3-[[(3-methoxyphenyl)amino]methylene]- [ACD/Index Name]
3-{[(3-Methoxyphenyl)amino]methylen}-1,5-dioxaspiro[5.5]undecan-2,4-dion [German] [ACD/IUPAC Name]
3-{[(3-Methoxyphenyl)amino]methylene}-1,5-dioxaspiro[5.5]undecane-2,4-dione [ACD/IUPAC Name]
3-{[(3-Méthoxyphényl)amino]méthylène}-1,5-dioxaspiro[5.5]undécane-2,4-dione [French] [ACD/IUPAC Name]
3-(((3-methoxyphenyl)amino)methylene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
3-(m-anisidinomethylene)-1,5-dioxaspiro[5.5]undecane-2,4-quinone
3-[(3-methoxyanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
3-[(3-Methoxy-phenylamino)-methylene]-1,5-dioxa-spiro[5.5]undecane-2,4-dione
3-{[(3-methoxyphenyl)amino]methylidene}-1,5-dioxaspiro[5.5]undecane-2,4-dione
369394-57-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000111588 [DBID]
SMR000107510 [DBID]
ZINC00215698 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 553.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.7±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 82.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.82
    ACD/KOC (pH 5.5): 316.20
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.82
    ACD/KOC (pH 7.4): 316.20
    Polar Surface Area: 74 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 246.0±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-010  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.005124
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.215E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -10.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6591
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6988
   Biowin6 (MITI Non-Linear Model):   0.6137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3891
 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):  5.27E-006 Pa (3.95E-008 mm Hg)
  Log Koa (Koawin est  ): 17.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  2.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2820 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.7
      Log Koc:  2.372 

 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 = 4.329 (BCF = 2.134e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+009  hours   (7.403E+007 days)
    Half-Life from Model Lake : 1.938E+010  hours   (8.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       5.94e-005       1.19         1000       
   Water     1.67            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 4.05e+003 hr

    Click to predict properties on the Chemicalize site


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