ChemSpider 2D Image | 2-Chloro-N-(2,6-diethylphenyl)acetamide | C12H16ClNO

2-Chloro-N-(2,6-diethylphenyl)acetamide

  • Molecular FormulaC12H16ClNO
  • Average mass225.714 Da
  • Monoisotopic mass225.092041 Da
  • ChemSpider ID86962

More details:

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

2-Chlor-N-(2,6-diethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2,6-diethylphenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,6-diethylphenyl)-Acetamide
2-Chloro-N-(2,6-diéthylphényl)acétamide [French] [ACD/IUPAC Name]
6967-29-9 [RN]
Acetamide, 2-chloro-N-(2,6-diethylphenyl)- [ACD/Index Name]
N-CHLOROACETYL-2,6-DIETHYLANILINE
(E)-3-(4-(2-methoxyphenylthio)phenyl)acrylic acid
[6967-29-9] [RN]
2-Chloro-(N-2,6-diethyl phenyl)acetamide
More...

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

AI3-51046 [DBID]
CCRIS 7256 [DBID]
MFCD00124800 [DBID]
NSC 68291 [DBID]
NSC68291 [DBID]
ZINC00145122 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1944 (estimated with error: 89) NIST Spectra mainlib_342955

    • Retention Index (Lee):

      289.93 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; Start time: 4 min; CAS no: 6967299; Active phase: Durabond-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pereira, W.E.; Rostad, C.E.; Leiker, T.J., Determination of trace levels of herbicides and their degradation products in surface and ground waters by gas chromatography/ion trap mass spectrometry, Anal. Chim. Acta, 228, 1990, 69-75.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1716 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 80 C; End T: 290 C; CAS no: 6967299; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sette, L.D.; da Costa, L.A.M.A.; Marsaioli, A.J.; Manfio, G.P., Biodegradation of alachlor by soil streptomycetes, Appl. Microbiol. Biotechnol., 64, 2004, 712-717.) NIST Spectra nist ri
      1721 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; Start time: 4 min; CAS no: 6967299; Active phase: Durabond-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pereira, W.E.; Rostad, C.E.; Leiker, T.J., Determination of trace levels of herbicides and their degradation products in surface and ground waters by gas chromatography/ion trap mass spectrometry, Anal. Chim. Acta, 228, 1990, 69-75.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 369.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.1±27.9 °C
Index of Refraction: 1.560
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.79
ACD/KOC (pH 5.5): 696.69
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.80
ACD/KOC (pH 7.4): 696.77
Polar Surface Area: 29 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 199.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-006  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  181.1
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3736 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -6.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8482
   Biowin2 (Non-Linear Model)     :   0.8577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1318
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4095
 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):  0.00279 Pa (2.09E-005 mm Hg)
  Log Koa (Koawin est  ): 9.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.000548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0374 
       Mackay model           :  0.0793 
       Octanol/air (Koa) model:  0.042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8985 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  751.5
      Log Koc:  2.876 

 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 = 1.327 (BCF = 21.25)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+005  hours   (7848 days)
    Half-Life from Model Lake : 2.055E+006  hours   (8.562E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0364          12.3         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement