ChemSpider 2D Image | Methyl 5-{1-[(allyloxy)amino]butylidene}-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate | C17H25NO5

Methyl 5-{1-[(allyloxy)amino]butylidene}-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate

  • Molecular FormulaC17H25NO5
  • Average mass323.384 Da
  • Monoisotopic mass323.173279 Da
  • ChemSpider ID37860

More details:

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

259-732-6 [EINECS]
5-{1-[(Allyloxy)amino]butylidène}-2,2-diméthyl-4,6-dioxocyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
55634-91-8 [RN]
Cyclohexanecarboxylic acid, 2,2-dimethyl-4,6-dioxo-5-[1-[(2-propen-1-yloxy)amino]butylidene]-, methyl ester [ACD/Index Name]
Methyl 5-{1-[(allyloxy)amino]butylidene}-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-5-{1-[(allyloxy)amino]butyliden}-2,2-dimethyl-4,6-dioxocyclohexancarboxylat [German] [ACD/IUPAC Name]
methyl 5-[1-[(allyloxy)amino]butylidene]-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±31.5 °C
Index of Refraction: 1.493
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 100.01
ACD/KOC (pH 5.5): 940.23
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.64
ACD/KOC (pH 7.4): 927.32
Polar Surface Area: 82 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 293.7±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-007  (Modified Grain method)
    Subcooled liquid VP: 2.99E-006 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):  114.9
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.444E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -12.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5975
   Biowin2 (Non-Linear Model)     :   0.4668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5975
   Biowin6 (MITI Non-Linear Model):   0.3231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6515
 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):  0.000399 Pa (2.99E-006 mm Hg)
  Log Koa (Koawin est  ): 14.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00753 
       Octanol/air (Koa) model:  71.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3616 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.2
      Log Koc:  2.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.005 (BCF = 10.12)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.742E+010  hours   (3.226E+009 days)
    Half-Life from Model Lake : 8.446E+011  hours   (3.519E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       1.63e-007       1.52         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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