ChemSpider 2D Image | 3-chlorobenzothiophene | C8H5ClS

3-chlorobenzothiophene

  • Molecular FormulaC8H5ClS
  • Average mass168.643 Da
  • Monoisotopic mass167.980042 Da
  • ChemSpider ID86874

More details:

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

3-Chlor-1-benzothiophen [German] [ACD/IUPAC Name]
3-Chloro-1-benzothiophene [ACD/IUPAC Name]
3-Chloro-1-benzothiophène [French] [ACD/IUPAC Name]
3-chlorobenzothiophene
7342-86-1 [RN]
Benzo[b]thiophene, 3-chloro- [ACD/Index Name]
128073-03-0 [RN]
3-Chloro-1-benzo[b]thiophene
3-chlorobenzo[b]thiophene
3-Chloro-benzothiophene
More...

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

SE587G4DK7 [DBID]
AI3-18362 [DBID]
NSC 60757 [DBID]
NSC60757 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 261.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 147.6±6.5 °C
Index of Refraction: 1.683
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 732.87
ACD/KOC (pH 5.5): 3911.90
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 732.87
ACD/KOC (pH 7.4): 3911.90
Polar Surface Area: 28 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 125.0±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00505  (Modified Grain method)
    Subcooled liquid VP: 0.0103 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):  49.21
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.996 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -2.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4848
   Biowin2 (Non-Linear Model)     :   0.1976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2577
   Biowin6 (MITI Non-Linear Model):   0.1233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  1.37 Pa (0.0103 mm Hg)
  Log Koa (Koawin est  ): 5.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-006 
       Octanol/air (Koa) model:  1.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-005 
       Mackay model           :  0.000175 
       Octanol/air (Koa) model:  9.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1038 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 2.098 (BCF = 125.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000212 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.912  hours
    Half-Life from Model Lake :      162.5  hours   (6.77 days)

 Removal In Wastewater Treatment:
    Total removal:              23.48  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.47  percent
    Total to Air:                7.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.764           12.2         1000       
   Water     12.3            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 943 hr

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