ChemSpider 2D Image | MFCD00075223 | C9H13NO4

MFCD00075223

  • Molecular FormulaC9H13NO4
  • Average mass199.204 Da
  • Monoisotopic mass199.084457 Da
  • ChemSpider ID2032338

More details:

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

1,3-Dioxane-4,6-dione, 5-[(dimethylamino)methylene]-2,2-dimethyl- [ACD/Index Name]
5-(Dimethylaminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
5-[(Dimethylamino)methylen]-2,2-dimethyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-[(Dimethylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-[(Diméthylamino)méthylène]-2,2-diméthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
75039-60-0 [RN]
MFCD00075223
[75039-60-0] [RN]
2,2-dimethyl-4,6-dioxo-5-(N,N-dimethyl-aminomethylene)-1,3-dioxane
5- -2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

341231_ALDRICH [DBID]
ZINC02149551 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 360.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.6±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.63
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.76
Polar Surface Area: 56 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 160.9±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-005  (Modified Grain method)
    Subcooled liquid VP: 9.27E-005 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):  91.21
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9666e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.920E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -8.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6119
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7976
   Biowin6 (MITI Non-Linear Model):   0.7913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6211
 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):  0.0124 Pa (9.27E-005 mm Hg)
  Log Koa (Koawin est  ): 12.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  1.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00869 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2513 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 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): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 2.630 (BCF = 426.4)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.826E+006  hours   (4.094E+005 days)
    Half-Life from Model Lake : 1.072E+008  hours   (4.466E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000594        3.34         1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.19            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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