ChemSpider 2D Image | 2-phenethylthiophene | C12H12S

2-phenethylthiophene

  • Molecular FormulaC12H12S
  • Average mass188.289 Da
  • Monoisotopic mass188.065964 Da
  • ChemSpider ID8973004

More details:

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

2-(2-Phenylethyl)thiophen [German] [ACD/IUPAC Name]
2-(2-Phenylethyl)thiophene [ACD/IUPAC Name]
2-(2-Phényléthyl)thiophène [French] [ACD/IUPAC Name]
2-phenethylthiophene
Thiophene, 2-(2-phenylethyl)- [ACD/Index Name]
28540-70-7 [RN]
MFCD18451745

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

Density: 1.1±0.1 g/cm3
Boiling Point: 259.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 80.2±4.9 °C
Index of Refraction: 1.596
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 864.26
ACD/KOC (pH 5.5): 4402.02
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 864.26
ACD/KOC (pH 7.4): 4402.02
Polar Surface Area: 28 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 172.4±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00106  (Modified Grain method)
    Subcooled liquid VP: 0.00288 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):  6.403
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.101E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -1.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8953
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1063
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0472
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6173
     BioHC Half-Life (days)     :  41.4312

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.384 Pa (0.00288 mm Hg)
  Log Koa (Koawin est  ): 6.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-006 
       Octanol/air (Koa) model:  6.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000282 
       Mackay model           :  0.000625 
       Octanol/air (Koa) model:  5.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8233 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.811 (BCF = 646.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.722  hours
    Half-Life from Model Lake :      155.7  hours   (6.486 days)

 Removal In Wastewater Treatment:
    Total removal:              62.52  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    56.59  percent
    Total to Air:                5.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.492           8.33         1000       
   Water     9.7             900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  8.34            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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