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Search term: 39827-12-8 (Found by approved synonym)
ChemSpider 2D Image | 1-Benzothiophene-3-carbonyl chloride | C9H5ClOS

1-Benzothiophene-3-carbonyl chloride

  • Molecular FormulaC9H5ClOS
  • Average mass196.653 Da
  • Monoisotopic mass195.974960 Da
  • ChemSpider ID2056656

More details:

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

1-Benzothiophen-3-carbonylchlorid [German] [ACD/IUPAC Name]
1-Benzothiophene-3-carbonyl chloride [ACD/IUPAC Name]
39827-12-8 [RN]
Benzo[b]thiophene-3-carbonyl chloride [ACD/Index Name]
Chlorure de 1-benzothiophène-3-carbonyle [French] [ACD/IUPAC Name]
1-benzo[b]thiophene-3-carbonyl chloride
1-Benzothiophene-3-carbonyl chloride, 3-(Chlorocarbonyl)benzo[b]thiophene
1-Benzothiophene-3-carbonyl chloride; 3-(Chlorocarbonyl)benzo[b]thiophene
1-benzothiophene-3-carbonyl chloride|benzo[b]thiophene-3-carbonyl chloride
1-BENZOTHIOPHENE-3-CARBONYLCHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02682005 [DBID]
CCRIS 4693 [DBID]
ZINC02582864 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 309.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 141.0±20.4 °C
    Index of Refraction: 1.681
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 553.68
    ACD/KOC (pH 5.5): 3200.57
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 553.68
    ACD/KOC (pH 7.4): 3200.57
    Polar Surface Area: 45 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 139.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000256  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  380.7
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  481.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -3.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6539
   Biowin2 (Non-Linear Model)     :   0.5538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1682
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 5.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  2.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  1.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3477 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  316.9
      Log Koc:  2.501 

 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 = 1.173 (BCF = 14.9)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      119.1  hours   (4.961 days)
    Half-Life from Model Lake :       1416  hours   (59.02 days)

 Removal In Wastewater Treatment:
    Total removal:               3.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.80  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.944           9.39         1000       
   Water     27.6            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.172           3.24e+003    0          
     Persistence Time: 438 hr

    Click to predict properties on the Chemicalize site


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