ChemSpider 2D Image | 4-(2,2'-Bithiophen-5-yl)-3-butyn-1-ol | C12H10OS2

4-(2,2'-Bithiophen-5-yl)-3-butyn-1-ol

  • Molecular FormulaC12H10OS2
  • Average mass234.337 Da
  • Monoisotopic mass234.017303 Da
  • ChemSpider ID389320

More details:

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

1137-87-7 [RN]
3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-
3-Butyn-1-ol, 4-[2,2'-bithiophen]-5-yl- [ACD/Index Name]
4-(2,2'-Bithiophen-5-yl)-3-butin-1-ol [German] [ACD/IUPAC Name]
4-(2,2'-Bithiophen-5-yl)-3-butyn-1-ol [ACD/IUPAC Name]
4-(2,2'-Bithiophén-5-yl)-3-butyn-1-ol [French] [ACD/IUPAC Name]
5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene
1285354 [Beilstein]
3-BUTYN-1-OL,4-[2,2'-BITHIOPHEN]-5-YL-
4-([2,2'-bithiophen]-5-yl)but-3-yn-1-ol
More...

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

C04486 [DBID]
CHEBI:16887 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 202.8±28.7 °C
Index of Refraction: 1.668
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.79
ACD/KOC (pH 5.5): 2516.94
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 395.79
ACD/KOC (pH 7.4): 2516.94
Polar Surface Area: 77 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 176.6±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.69E-007 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):  49.52
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.538E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7947
   Biowin2 (Non-Linear Model)     :   0.6898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8413  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3161
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5437
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.59E-005 Pa (2.69E-007 mm Hg)
  Log Koa (Koawin est  ): 10.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0836 
       Octanol/air (Koa) model:  0.012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.489 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5263 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 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): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1091
      Log Koc:  3.038 

 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 = 1.143 (BCF = 13.9)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+006  hours   (4.287E+004 days)
    Half-Life from Model Lake : 1.123E+007  hours   (4.677E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0601          4.44         1000       
   Water     17.6            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.466           3.24e+003    0          
     Persistence Time: 712 hr

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