ChemSpider 2D Image | 1',2,2,6'-Tetramethyl-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dione | C16H19NO4

1',2,2,6'-Tetramethyl-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dione

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID1491877

More details:

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

1',2,2,6'-Tetramethyl-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dion [German] [ACD/IUPAC Name]
1',2,2,6'-Tetramethyl-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dione [ACD/IUPAC Name]
1',2,2,6'-Tétraméthyl-1',4'-dihydro-2'H-spiro[1,3-dioxane-5,3'-quinoline]-4,6-dione [French] [ACD/IUPAC Name]
Spiro[1,3-dioxane-5,3'(2'H)-quinoline]-4,6-dione, 1',4'-dihydro-1',2,2,6'-tetramethyl- [ACD/Index Name]
1',2,2,6'-tetramethylspiro[1,3-dioxane-5,3'-2,4-dihydroquinoline]-4,6-dione
899393-39-6 [RN]
AC1LZKBV
AGN-PC-0KAL1P
CHEMBL1325703
cid_1951437
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000558993 [DBID]
SMR000149309 [DBID]
ZINC02337656 [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: 551.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.6±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 76.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 9.50
    ACD/KOC (pH 5.5): 159.87
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.82
    ACD/KOC (pH 7.4): 215.85
    Polar Surface Area: 56 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 229.3±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  0.005725
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.177E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -8.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4944
   Biowin2 (Non-Linear Model)     :   0.9272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0115  (months      )
   Biowin4 (Primary Survey Model) :   3.1563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6206
   Biowin6 (MITI Non-Linear Model):   0.4654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7021
 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):  7.01E-005 Pa (5.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5682 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 4.144 (BCF = 1.392e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.906E+006  hours   (2.044E+005 days)
    Half-Life from Model Lake : 5.352E+007  hours   (2.23E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00122         1.2          1000       
   Water     1.22            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 6e+003 hr

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