ChemSpider 2D Image | AE1300200 | C14H16ClNO3

AE1300200

  • Molecular FormulaC14H16ClNO3
  • Average mass281.735 Da
  • Monoisotopic mass281.081879 Da
  • ChemSpider ID39084

More details:

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

(RS)-α-(2-Chloro-N-2,6-xylylacetamido)-γ-butyrolactone
1653655 [Beilstein]
261-451-9 [EINECS]
2-Chlor-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydro-3-furanyl)acetamid [German] [ACD/IUPAC Name]
2-Chlor-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamid
2-Chloro-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydro-3-furanyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,6-diméthylphényl)-N-(2-oxotétrahydro-3-furanyl)acétamide [French] [ACD/IUPAC Name]
2-Chloro-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide
58810-48-3 [RN]
Acetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-(tetrahydro-2-oxo-3-furanyl)- [ACD/Index Name]
More...

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

46143_RIEDEL [DBID]
BRN 1653655 [DBID]
Ortho 20615 [DBID]
RE 20615 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2311 (estimated with error: 89) NIST Spectra mainlib_366479, replib_117373

    • Retention Index (Normal Alkane):

      2297.5 (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: 58810483; 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
      2278.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min=>150C=> 3C/min =>200C =>8C/min=> 280C(10min); CAS no: 58810483; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Albero, B.; Sanchez-Brunete, C.; Tadeo, J.L., Analysis of pesticides in honey by solid-phase extraction and gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5828-5835.) NIST Spectra nist ri
      2271.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min)=> 25C/min =>150C=> 3C/min =>200C =>8C/min=>280C(10min); CAS no: 58810483; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sanchez-Brunete, C.; Albero, B.; Tadeo, J.L., Multiresidue determination of pesticides in soil by gas chromatography-mass spectrometry detection, J. Agric. Food Chem., 52, 2004, 1445-1451.) NIST Spectra nist ri
      2311.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 58810483; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      2281.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 90 C; End T: 270 C; Start time: 1 min; CAS no: 58810483; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Ripley, B.D., Gas chromatography-mass spectrometry of acylalanine fungicides, J. Agric. Food Chem., 33(4), 1985, 560-563.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.8±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.60
ACD/KOC (pH 5.5): 119.41
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.60
ACD/KOC (pH 7.4): 119.42
Polar Surface Area: 47 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 217.3±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) =  1.39
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-008  (Modified Grain method)
    MP  (exp database):  145.5 deg C
    VP  (exp database):  1.50E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 2.33E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1018
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  146 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  513.01 mg/L
    Wat Sol (Exper. database match) =  146.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.81E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.996E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -7.808  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9957
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5543
   Biowin6 (MITI Non-Linear Model):   0.2374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7790
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 9.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  0.000387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.03 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2186 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262
      Log Koc:  2.418 

 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 = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  3.81E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.579E+006  hours   (1.075E+005 days)
    Half-Life from Model Lake : 2.814E+007  hours   (1.172E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0075          11.1         1000       
   Water     35              900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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