ChemSpider 2D Image | 2-(Cyclopropylethynyl)thiophene | C9H8S

2-(Cyclopropylethynyl)thiophene

  • Molecular FormulaC9H8S
  • Average mass148.225 Da
  • Monoisotopic mass148.034668 Da
  • ChemSpider ID9150846

More details:

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

2-(Cyclopropylethinyl)thiophen [German] [ACD/IUPAC Name]
2-(Cyclopropylethynyl)thiophene [ACD/IUPAC Name]
2-(Cyclopropyléthynyl)thiophène [French] [ACD/IUPAC Name]
Thiophene, 2-(2-cyclopropylethynyl)- [ACD/Index Name]
2-(2-cyclopropylethynyl)thiophene
445424-06-6 [RN]
MFCD18207385
Thiophene, 2-(cyclopropylethynyl)- (9CI)
Thiophene,2-(2-cyclopropylethynyl)-

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 242.4±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.0±3.0 kJ/mol
    Flash Point: 72.1±6.0 °C
    Index of Refraction: 1.608
    Molar Refractivity: 44.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.26
    ACD/KOC (pH 5.5): 975.34
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.26
    ACD/KOC (pH 7.4): 975.34
    Polar Surface Area: 28 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 127.3±5.0 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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0273  (Modified Grain method)
    Subcooled liquid VP: 0.0525 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):  92.06
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.783E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -1.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3477
   Biowin6 (MITI Non-Linear Model):   0.2593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3492
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3413
     BioHC Half-Life (days)     :  21.9429

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7 Pa (0.0525 mm Hg)
  Log Koa (Koawin est  ): 5.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-007 
       Octanol/air (Koa) model:  4.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.43E-005 
       Octanol/air (Koa) model:  3.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1005 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1800
      Log Koc:  3.255 

 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 = 1.936 (BCF = 86.33)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000334 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.376  hours
    Half-Life from Model Lake :      138.9  hours   (5.788 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.46  percent
    Total to Air:               11.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            7.91         1000       
   Water     18.8            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.711           3.24e+003    0          
     Persistence Time: 410 hr

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