ChemSpider 2D Image | diethatyl-ethyl | C16H22ClNO3

diethatyl-ethyl

  • Molecular FormulaC16H22ClNO3
  • Average mass311.804 Da
  • Monoisotopic mass311.128815 Da
  • ChemSpider ID34920

More details:

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

254-105-3 [EINECS]
38727-55-8 [RN]
diethatyl ethyl
diethatyl-ethyl [ISO]
Ethyl [(chloroacetyl)(2,6-diethylphenyl)amino]acetate
Ethyl N-(chloroacetyl)-N-(2,6-diethylphenyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(chloracetyl)-N-(2,6-diethylphenyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(2-chloroacetyl)-N-(2,6-diethylphenyl)-, ethyl ester [ACD/Index Name]
N-(2-Chloroacétyl)-N-(2,6-diéthylphényl)glycinate d'éthyle [French] [ACD/IUPAC Name]
N-(Chloroacétyl)-N-(2,6-diéthylphényl)glycinate d'éthyle
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC 22234 [DBID]
BRN 2153901 [DBID]
Caswell No. 179D [DBID]
EPA Pesticide Chemical Code 279500 [DBID]
H 22234 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2309 (estimated with error: 89) NIST Spectra mainlib_326303, replib_290191, replib_366509

    • Retention Index (Normal Alkane):

      2140.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 38727558; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) 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: 447.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.7±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.68
ACD/KOC (pH 5.5): 1372.69
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.69
ACD/KOC (pH 7.4): 1372.75
Polar Surface Area: 47 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 271.1±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) =  3.62
    Log Kow (Exper. database match) =  3.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    MP  (exp database):  49-50 deg C
    Subcooled liquid VP: 3.48E-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):  8.821
       log Kow used: 3.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  105 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.855 mg/L
    Wat Sol (Exper. database match) =  105.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.767E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (exp database)
  Log Kaw used:  -6.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9814
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2652
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 10.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.00396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7473 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  918.6
      Log Koc:  2.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.072 (BCF = 118)
       log Kow used: 3.60 (expkow database)

 Volatilization from Water:
    Henry LC:  6.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+005  hours   (7144 days)
    Half-Life from Model Lake : 1.871E+006  hours   (7.794E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0406          10.8         1000       
   Water     12.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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