ChemSpider 2D Image | 2-(3-Buten-1-yn-1-yl)-5-phenylthiophene | C14H10S

2-(3-Buten-1-yn-1-yl)-5-phenylthiophene

  • Molecular FormulaC14H10S
  • Average mass210.294 Da
  • Monoisotopic mass210.050323 Da
  • ChemSpider ID161152

More details:






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

2-(3-Buten-1-in-1-yl)-5-phenylthiophen [German] [ACD/IUPAC Name]
2-(3-Buten-1-yn-1-yl)-5-phenylthiophene [ACD/IUPAC Name]
2-(3-Butén-1-yn-1-yl)-5-phénylthiophène [French] [ACD/IUPAC Name]
Thiophene, 2-(3-buten-1-yn-1-yl)-5-phenyl- [ACD/Index Name]
2-BUT-3-EN-1-YNYL-5-PHENYL-THIOPHENE
94742-70-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 342.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 119.4±11.9 °C
Index of Refraction: 1.634
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2053.09
ACD/KOC (pH 5.5): 8177.46
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2053.09
ACD/KOC (pH 7.4): 8177.46
Polar Surface Area: 28 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 184.3±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00018 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):  3.426
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.591E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -2.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7755
   Biowin2 (Non-Linear Model)     :   0.8608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7565  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1626
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1657
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2006
     BioHC Half-Life (days)     :  15.8725

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.024 Pa (0.00018 mm Hg)
  Log Koa (Koawin est  ): 7.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  8.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00449 
       Mackay model           :  0.0099 
       Octanol/air (Koa) model:  0.00068 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1880 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.211000 E-17 cm3/molecule-sec
      Half-Life =     5.431 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0072 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.608E+004
      Log Koc:  4.557 

 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 = 2.954 (BCF = 900.4)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.87  hours
    Half-Life from Model Lake :        371  hours   (15.46 days)

 Removal In Wastewater Treatment:
    Total removal:              68.54  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.34  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.354           3.61         1000       
   Water     19.1            360          1000       
   Soil      67.8            720          1000       
   Sediment  12.7            3.24e+003    0          
     Persistence Time: 511 hr




                    

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