ChemSpider 2D Image | 1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-quinolyl)- | C15H13NO4

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-quinolyl)-

  • Molecular FormulaC15H13NO4
  • Average mass271.268 Da
  • Monoisotopic mass271.084473 Da
  • ChemSpider ID519782

More details:

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

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-quinolinyl)- [ACD/Index Name]
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-quinolyl)-
2,2-Diméthyl-5-(2-quinoléinyl)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2,2-Dimethyl-5-(2-quinolinyl)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2,2-dimethyl-5-(quinolin-2-yl)-1,3-dioxane-4,6-dione
5-(2-Chinolinyl)-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
83260-82-6 [RN]
2,2-dimethyl-5-quinolin-2-yl-1,3-dioxane-4,6-dione
MFCD13248918

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

CCRIS 4693 [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: 552.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 32.83
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 32.49
Polar Surface Area: 65 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 211.5±3.0 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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.04404
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  797.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.142E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -9.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8375
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7006
   Biowin6 (MITI Non-Linear Model):   0.7326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0325
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 16.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  8.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0416 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1087
      Log Koc:  3.036 

 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 = 4.359 (BCF = 2.285e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.827E+008  hours   (1.594E+007 days)
    Half-Life from Model Lake : 4.174E+009  hours   (1.739E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       5.76e-005       9.15         1000       
   Water     2.1             900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  55.1            8.1e+003     0          
     Persistence Time: 3.84e+003 hr

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