ChemSpider 2D Image | 2-(2-Methylvinyl)thiophene | C7H8S

2-(2-Methylvinyl)thiophene

  • Molecular FormulaC7H8S
  • Average mass124.203 Da
  • Monoisotopic mass124.034668 Da
  • ChemSpider ID4521940
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(2-Methylvinyl)thiophene
2-[(1E)-1-Propen-1-yl]thiophen [German] [ACD/IUPAC Name]
2-[(1E)-1-Propen-1-yl]thiophene [ACD/IUPAC Name]
2-[(1E)-1-Propén-1-yl]thiophène [French] [ACD/IUPAC Name]
2-[(1E)-1-Propenyl]thiophene
Thiophene, 2-[(1E)-1-propen-1-yl]- [ACD/Index Name]
59311-10-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 178.8±9.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 42.0±4.9 °C
Index of Refraction: 1.591
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.10
ACD/KOC (pH 5.5): 668.49
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.10
ACD/KOC (pH 7.4): 668.49
Polar Surface Area: 28 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 119.9±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.696  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  206.5
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.508E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -1.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3801
   Biowin6 (MITI Non-Linear Model):   0.3491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3232
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0264
     BioHC Half-Life (days)     :  10.6263

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  84.5 Pa (0.634 mm Hg)
  Log Koa (Koawin est  ): 4.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-008 
       Octanol/air (Koa) model:  3.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-006 
       Mackay model           :  2.84E-006 
       Octanol/air (Koa) model:  2.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4957 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.0957 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.756 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.708 (BCF = 51.09)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.00235 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.415  hours
    Half-Life from Model Lake :      108.9  hours   (4.537 days)

 Removal In Wastewater Treatment:
    Total removal:              51.11  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.12  percent
    Total to Air:               45.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.651           1.99         1000       
   Water     24.5            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.523           3.24e+003    0          
     Persistence Time: 265 hr




                    

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