ChemSpider 2D Image | 1'',6''-Dimethyl-1'',4''-dihydro-2''H-dispiro[cyclohexane-1,2'-[1,3]dioxane-5',3''-quinoline]-4',6'-dione | C19H23NO4

1'',6''-Dimethyl-1'',4''-dihydro-2''H-dispiro[cyclohexane-1,2'-[1,3]dioxane-5',3''-quinoline]-4',6'-dione

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID579771

More details:

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

1'',6''-Dimethyl-1'',4''-dihydro-2''H-dispiro[cyclohexane-1,2'-[1,3]dioxane-5',3''-quinoline]-4',6'-dione [ACD/IUPAC Name]
Dispiro[cyclohexane-1,2'-[1,3]dioxane-5',3''(2''H)-quinoline]-4',6'-dione, 1'',4''-dihydro-1'',6''-dimethyl- [ACD/Index Name]
892673-13-1 [RN]
AC1LDFNW
AGN-PC-0JUN1M
CHEMBL1561555
cid_666291
MLS002584317
MolPort-002-638-708
STOCK5S-33265

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

MLS000042487 [DBID]
SMR000047486 [DBID]
ZINC02202851 [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: 617.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.1±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 51.83
    ACD/KOC (pH 5.5): 544.10
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.60
    ACD/KOC (pH 7.4): 709.58
    Polar Surface Area: 56 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 259.2±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) =  8.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-010  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  0.0002292
       log Kow used: 8.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.85  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4753
   Biowin2 (Non-Linear Model)     :   0.8782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9229  (months      )
   Biowin4 (Primary Survey Model) :   3.0985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5992
   Biowin6 (MITI Non-Linear Model):   0.4622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1430
 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):  6.15E-006 Pa (4.61E-008 mm Hg)
  Log Koa (Koawin est  ): 16.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  2.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.2989 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1157
      Log Koc:  3.063 

 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 = 2.279 (BCF = 190.3)
       log Kow used: 8.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.084E+006  hours   (2.118E+005 days)
    Half-Life from Model Lake : 5.547E+007  hours   (2.311E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00585         1.17         1000       
   Water     1.27            1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  62.8            1.3e+004     0          
     Persistence Time: 5.35e+003 hr

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