ChemSpider 2D Image | 2-Allylthiophene | C7H8S

2-Allylthiophene

  • Molecular FormulaC7H8S
  • Average mass124.203 Da
  • Monoisotopic mass124.034668 Da
  • ChemSpider ID557538

More details:






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

2-Allylthiophen [German] [ACD/IUPAC Name]
2-Allylthiophene [ACD/IUPAC Name]
2-Allylthiophène [French] [ACD/IUPAC Name]
Thiophene, 2-(2-propen-1-yl)- [ACD/Index Name]
thiophene, 2-(2-propenyl)-
2-(2-propen-1-yl)Thiophene
2-(2-propenyl)thiophene
2-(prop-2-en-1-yl)thiophene
20849-87-0 [RN]
3-(2-Thienyl)-1-propene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 157.1±9.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 31.7±4.9 °C
Index of Refraction: 1.537
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.86
ACD/KOC (pH 5.5): 807.53
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.86
ACD/KOC (pH 7.4): 807.53
Polar Surface Area: 28 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 123.3±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.45  (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):  176.9
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.423E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -0.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.971
      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)    :   0.3302
   Biowin6 (MITI Non-Linear Model):   0.3233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2074
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2940
     BioHC Half-Life (days)     :  19.6805

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  124 Pa (0.93 mm Hg)
  Log Koa (Koawin est  ): 3.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-008 
       Octanol/air (Koa) model:  2.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.74E-007 
       Mackay model           :  1.94E-006 
       Octanol/air (Koa) model:  1.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9146 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  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 = 1.769 (BCF = 58.73)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00424 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.291  hours
    Half-Life from Model Lake :      107.5  hours   (4.48 days)

 Removal In Wastewater Treatment:
    Total removal:              64.42  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     5.35  percent
    Total to Air:               58.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            4.13         1000       
   Water     27.4            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.682           3.24e+003    0          
     Persistence Time: 232 hr




                    

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