ChemSpider 2D Image | Thenylchlor | C16H18ClNO2S

Thenylchlor

  • Molecular FormulaC16H18ClNO2S
  • Average mass323.838 Da
  • Monoisotopic mass323.074677 Da
  • ChemSpider ID391337

More details:

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

125034-10-8 [RN]
2-Chlor-N-(2,6-dimethylphenyl)-N-[(3-methoxy-2-thienyl)methyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxy-2-thienyl)methyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,6-diméthylphényl)-N-[(3-méthoxy-2-thiényl)méthyl]acétamide [French] [ACD/IUPAC Name]
2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxythiophen-2-yl)methyl]acetamide
2-Chloro-N-(3-methoxy-2-thenyl)-2',6'-dimethylacetanilide
96491-05-3 [RN]
Acetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxy-2-thienyl)methyl]- [ACD/Index Name]
Thenylchlor
2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxythiophen-2-yl)methyl]ethanamide
More...

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

NSK 850 [DBID]
T8ET5RE8I8 [DBID]
C10959 [DBID]
NSK-850 [DBID]
UNII:T8ET5RE8I8 [DBID]
UNII-T8ET5RE8I8 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2367 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 96491053; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2352.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 96491053; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2384 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 96491053; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2367 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 96491053; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      2368.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 96491053; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2347.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50 C(2min) => 20C/min => 150C => 6C/min => 280C (30min); CAS no: 96491053; Active phase: NB-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tamura, Y.; Nagayama, T.; Kobayashi, M.; Hiashimoto, T.; Haneishi, N.; Ito, M.; Tomomatsu, T., Simultaneous determination of organonitrogen and carbamate pescticides in foods by an internal standard method based on retention indices in dual-column gas chromatography, Shokuhin Eiseigaku Zasshi, 39(3), 1998, 225-232.) 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: 467.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.6±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.02
ACD/KOC (pH 5.5): 2185.84
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.04
ACD/KOC (pH 7.4): 2186.00
Polar Surface Area: 58 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 259.2±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) =  4.21
    Log Kow (Exper. database match) =  3.53
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    MP  (exp database):  73 deg C
    BP  (exp database):  174 @ 0.5 mm Hg deg C
    VP  (exp database):  2.10E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 6.27E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.593
       log Kow used: 3.53 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  11 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9981 mg/L
    Wat Sol (Exper. database match) =  11.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.13E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (exp database)
  Log Kaw used:  -6.478  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9334
   Biowin2 (Non-Linear Model)     :   0.9341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0483  (months      )
   Biowin4 (Primary Survey Model) :   3.4254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1898
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8500
 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):  8.36E-005 Pa (6.27E-007 mm Hg)
  Log Koa (Koawin est  ): 10.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.0025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.9039 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4237
      Log Koc:  3.627 

 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 = 2.018 (BCF = 104.3)
       log Kow used: 3.53 (expkow database)

 Volatilization from Water:
    Henry LC:  8.13E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.296E+005  hours   (5400 days)
    Half-Life from Model Lake : 1.414E+006  hours   (5.891E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0229          1.69         1000       
   Water     11.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  1.08            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement