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Search term: 39098-97-0 (Found by approved synonym)
ChemSpider 2D Image | 2-Thienylacetyl chloride | C6H5ClOS

2-Thienylacetyl chloride

  • Molecular FormulaC6H5ClOS
  • Average mass160.621 Da
  • Monoisotopic mass159.974960 Da
  • ChemSpider ID142566

More details:

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

2-(2-thienyl)acetyl chloride
2-(thiophen-2-yl)acetyl chloride
254-290-0 [EINECS]
2-Thienylacetyl chloride [ACD/IUPAC Name]
2-Thienylacetylchlorid [German] [ACD/IUPAC Name]
2-Thiophene acetyl chloride
2-Thiopheneacetyl chloride [ACD/Index Name]
39098-97-0 [RN]
Chlorure de 2-thiénylacétyle [French] [ACD/IUPAC Name]
Thiophen-2-ylacetylchlorid
More...

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

MFCD00005456 [DBID]
195995_ALDRICH [DBID]
88973_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02141010 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      14-22-34 Alfa Aesar L09323
      8 Alfa Aesar L09323
      8-26-36/37/39-45 Alfa Aesar L09323
      CORROSIVE Alfa Aesar L09323
      Danger Alfa Aesar L09323
      DANGER: CORROSIVE, WATER REACTIVE, burns skin and eyes. Alfa Aesar L09323
      H314-H302-EUH014 Alfa Aesar L09323
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L09323
  • Gas Chromatography

    • Retention Index (Kovats):

      1206 (estimated with error: 89) NIST Spectra mainlib_375851

    • Retention Index (Linear):

      1162 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 39098970; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2011.) 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: 202.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 88.7±22.6 °C
Index of Refraction: 1.563
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.58
ACD/KOC (pH 5.5): 292.58
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.58
ACD/KOC (pH 7.4): 292.58
Polar Surface Area: 45 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 120.2±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.062  (Modified Grain method)
    Subcooled liquid VP: 0.0791 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):  8526
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7338.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -2.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7257
   Biowin2 (Non-Linear Model)     :   0.7867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2033
   Biowin6 (MITI Non-Linear Model):   0.1329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4280
 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):  10.5 Pa (0.0791 mm Hg)
  Log Koa (Koawin est  ): 3.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-007 
       Octanol/air (Koa) model:  2.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-005 
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  1.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7432 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.51
      Log Koc:  1.703 

 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 = 0.113 (BCF = 1.297)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       26.7  hours   (1.113 days)
    Half-Life from Model Lake :      397.6  hours   (16.57 days)

 Removal In Wastewater Treatment:
    Total removal:               3.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                1.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            10.8         1000       
   Water     43.9            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 312 hr

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