ChemSpider 2D Image | 2-[1-(Methoxyamino)ethylidene]-5,5-dimethyl-1,3-cyclohexanedione | C11H17NO3

2-[1-(Methoxyamino)ethylidene]-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID168970

More details:






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

1,3-Cyclohexanedione, 2-[1-(methoxyamino)ethylidene]-5,5-dimethyl- [ACD/Index Name]
2-[1-(Methoxyamino)ethyliden]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[1-(Methoxyamino)ethylidene]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[1-(Méthoxyamino)éthylidène]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
108220-95-7 [RN]
118248-07-0 [RN]
2-(1-(METHOXYIMINO)ETHYL)-5,5-DIMETHYL-3-HYDROXYCYCLOHEX-02-EN-1-ONE
2-(1-(methoxyimino)ethyl)-5,5-dimethyl-3-hydroxycyclohex-2-en-1-one
2-[1-(METHOXYAMINO)ETHYLIDENE]-5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
Meoetdimecy

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 285.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.6±30.1 °C
Index of Refraction: 1.487
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.00
ACD/KOC (pH 5.5): 93.94
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.00
ACD/KOC (pH 7.4): 93.94
Polar Surface Area: 55 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 194.9±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0005 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):  6274
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35793 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -9.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4767
   Biowin2 (Non-Linear Model)     :   0.0678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4278
   Biowin6 (MITI Non-Linear Model):   0.2776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8402
 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):  0.0667 Pa (0.0005 mm Hg)
  Log Koa (Koawin est  ): 10.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-005 
       Octanol/air (Koa) model:  0.0202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  0.618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6783 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.43
      Log Koc:  1.657 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.445E+008  hours   (1.436E+007 days)
    Half-Life from Model Lake : 3.758E+009  hours   (1.566E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.24e-005       1.99         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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