ChemSpider 2D Image | 4-Methyl-2-vinylthiophene | C7H8S

4-Methyl-2-vinylthiophene

  • Molecular FormulaC7H8S
  • Average mass124.203 Da
  • Monoisotopic mass124.034668 Da
  • ChemSpider ID10520238

More details:






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

4-Methyl-2-vinylthiophen [German] [ACD/IUPAC Name]
4-Methyl-2-vinylthiophene [ACD/IUPAC Name]
4-Méthyl-2-vinylthiophène [French] [ACD/IUPAC Name]
Thiophene, 2-ethenyl-4-methyl- [ACD/Index Name]
2-ethenyl-4-methylthiophene
84548-65-2 [RN]
MFCD22413995

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

Density: 1.0±0.1 g/cm3
Boiling Point: 172.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 39.2±4.9 °C
Index of Refraction: 1.581
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.27
ACD/KOC (pH 5.5): 962.05
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.27
ACD/KOC (pH 7.4): 962.05
Polar Surface Area: 28 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 121.1±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  158.4
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -1.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.8608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8499  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4191
   Biowin6 (MITI Non-Linear Model):   0.3949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0529
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0747
     BioHC Half-Life (days)     :  11.8763

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  124 Pa (0.931 mm Hg)
  Log Koa (Koawin est  ): 4.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-008 
       Octanol/air (Koa) model:  6.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.73E-007 
       Mackay model           :  1.93E-006 
       Octanol/air (Koa) model:  5.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8261 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454.7
      Log Koc:  2.658 

 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 = 1.812 (BCF = 64.88)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.00166 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.53  hours
    Half-Life from Model Lake :      110.1  hours   (4.589 days)

 Removal In Wastewater Treatment:
    Total removal:              44.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     6.79  percent
    Total to Air:               37.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.908           3.7          1000       
   Water     20.8            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.571           3.24e+003    0          
     Persistence Time: 318 hr




                    

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