ChemSpider 2D Image | 2-Isopropenylthiophene | C7H8S

2-Isopropenylthiophene

  • Molecular FormulaC7H8S
  • Average mass124.203 Da
  • Monoisotopic mass124.034668 Da
  • ChemSpider ID108612

More details:

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

2-(1-Methylethenyl)thiophene
2-(1-Methylvinyl)thiophene
2-(Prop-1-en-2-yl)thiophene
250-263-2 [EINECS]
2-Isopropenylthiophen [German] [ACD/IUPAC Name]
2-Isopropenylthiophene [ACD/IUPAC Name]
2-Isopropénylthiophène [French] [ACD/IUPAC Name]
30616-73-0 [RN]
Thiophene, 2-(1-methylethenyl)- [ACD/Index Name]
2-(1-Propen-2-yl)thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      961 (estimated with error: 46) NIST Spectra mainlib_100032

    • Retention Index (Linear):

      1433 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 30616730; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 167.2±9.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 36.5±4.9 °C
Index of Refraction: 1.535
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.02
ACD/KOC (pH 5.5): 829.99
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.02
ACD/KOC (pH 7.4): 829.99
Polar Surface Area: 28 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 124.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (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) =  227.38 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]:  1.393E-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:  -1.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.277
      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):  164 Pa (1.23 mm Hg)
  Log Koa (Koawin est  ): 4.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-008 
       Octanol/air (Koa) model:  4.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-007 
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  3.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4957 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.122 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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:  0.00235 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:              51.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     6.46  percent
    Total to Air:               45.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.399           1.37         1000       
   Water     22.4            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.616           3.24e+003    0          
     Persistence Time: 289 hr

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