ChemSpider 2D Image | 4,5,6,7-Tetrahydro-1-benzothiophene | C8H10S

4,5,6,7-Tetrahydro-1-benzothiophene

  • Molecular FormulaC8H10S
  • Average mass138.230 Da
  • Monoisotopic mass138.050323 Da
  • ChemSpider ID21481

More details:

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

13129-17-4 [RN]
4,5,6,7-Tetrahydro-1-benzothiophen [German] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro-1-benzothiophene [ACD/IUPAC Name]
4,5,6,7-Tétrahydro-1-benzothiophène [French] [ACD/IUPAC Name]
Benzo[b]thiophene, 4,5,6,7-tetrahydro- [ACD/Index Name]
[13129-17-4] [RN]
4,5,6,7-tetrahydro-1-benzothiophene|benzo[b]thiophene, 4,5,6,7-tetrahydro-
4,5,6,7-Tetrahydrobenzo[b]thiophene
4,5,6,7-Tetrahydrobenzo[b]thiophene|4,5,6,7-Tetrahydro-1-benzothiophene
4,5,6,7-tetrahydrobenzothiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1237239 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 217.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 60.3±4.9 °C
Index of Refraction: 1.573
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.34
ACD/KOC (pH 5.5): 1660.34
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.34
ACD/KOC (pH 7.4): 1660.34
Polar Surface Area: 28 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 125.7±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.235  (Modified Grain method)
    Subcooled liquid VP: 0.239 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):  133.1
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -0.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8937  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3922
   Biowin6 (MITI Non-Linear Model):   0.3866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2090
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6732
     BioHC Half-Life (days)     :  47.1246

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  31.9 Pa (0.239 mm Hg)
  Log Koa (Koawin est  ): 3.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-008 
       Octanol/air (Koa) model:  1.98E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-006 
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  1.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2637 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 5.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  604.3
      Log Koc:  2.781 

 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 = 1.830 (BCF = 67.61)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00591 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.316  hours
    Half-Life from Model Lake :      112.9  hours   (4.706 days)

 Removal In Wastewater Treatment:
    Total removal:              71.41  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     5.88  percent
    Total to Air:               65.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.515           1.17         1000       
   Water     29              360          1000       
   Soil      69.6            720          1000       
   Sediment  0.847           3.24e+003    0          
     Persistence Time: 217 hr

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