ChemSpider 2D Image | N,N-Dimethyl-4-oxo-2-dodecenamide | C14H25NO2

N,N-Dimethyl-4-oxo-2-dodecenamide

  • Molecular FormulaC14H25NO2
  • Average mass239.354 Da
  • Monoisotopic mass239.188522 Da
  • ChemSpider ID4947529
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N,N-Dimethyl-4-oxo-2-dodecenamid [German] [ACD/IUPAC Name]
(2E)-N,N-Dimethyl-4-oxo-2-dodecenamide [ACD/IUPAC Name]
(2E)-N,N-Diméthyl-4-oxo-2-dodécénamide [French] [ACD/IUPAC Name]
2-Dodecenamide, N,N-dimethyl-4-oxo-, (2E)- [ACD/Index Name]
N,N-Dimethyl-4-oxo-2-dodecenamide
(2E)-N,N-DIMETHYL-4-OXODODEC-2-ENAMIDE
53488-17-8 [RN]

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

CM 55 [DBID]
CM-55 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 381.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 155.4±15.5 °C
Index of Refraction: 1.467
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.81
ACD/KOC (pH 5.5): 778.38
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.81
ACD/KOC (pH 7.4): 778.38
Polar Surface Area: 37 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 254.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000158 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):  29.26
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.885E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9590
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6039
   Biowin6 (MITI Non-Linear Model):   0.6122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6452
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0211 Pa (0.000158 mm Hg)
  Log Koa (Koawin est  ): 11.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00512 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1915 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.5855 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.779 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.642 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407
      Log Koc:  2.610 

 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 = 1.975 (BCF = 94.3)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+007  hours   (4.313E+005 days)
    Half-Life from Model Lake : 1.129E+008  hours   (4.706E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00153         5.46         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.676           3.24e+003    0          
     Persistence Time: 783 hr




                    

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