ChemSpider 2D Image | 1,4-di-(2-Thienyl)-1,3-butadiene | C12H10S2

1,4-di-(2-Thienyl)-1,3-butadiene

  • Molecular FormulaC12H10S2
  • Average mass218.338 Da
  • Monoisotopic mass218.022385 Da
  • ChemSpider ID9565254

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-di-(2-Thienyl)-1,3-butadiene
2,2'-(1E,3E)-Buta-1,3-diene-1,4-diyldithiophene
2,2'-[(1E,3E)-1,3-Butadien-1,4-diyl]dithiophen [German] [ACD/IUPAC Name]
2,2'-[(1E,3E)-1,3-Butadiene-1,4-diyl]dithiophene [ACD/IUPAC Name]
2,2'-[(1E,3E)-1,3-Butadiène-1,4-diyl]dithiophène [French] [ACD/IUPAC Name]
23354-93-0 [RN]
Thiophene, 2,2'-[(1E,3E)-1,3-butadiene-1,4-diyl]bis- [ACD/Index Name]
(S)-1-BOC-3-HYDROXYPIPERIDINE
(S)-1-Boc-3-hydroxypiperidine;(S)-1-N-BOC-3-HYDROXY-PIPERIDINE
[23354-93-0] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 385.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 140.0±10.8 °C
Index of Refraction: 1.711
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1100.38
ACD/KOC (pH 5.5): 5232.81
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1100.38
ACD/KOC (pH 7.4): 5232.81
Polar Surface Area: 56 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 178.2±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000294 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):  2.157
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.233E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -2.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6436
   Biowin2 (Non-Linear Model)     :   0.4771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1367
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0306
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2358
     BioHC Half-Life (days)     :  17.2117

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0392 Pa (0.000294 mm Hg)
  Log Koa (Koawin est  ): 7.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-005 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00276 
       Mackay model           :  0.00609 
       Octanol/air (Koa) model:  0.000887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.9194 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.00442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 3.097 (BCF = 1252)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.27  hours
    Half-Life from Model Lake :      345.1  hours   (14.38 days)

 Removal In Wastewater Treatment:
    Total removal:              75.58  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.43  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0089          0.206        1000       
   Water     11              900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  21.7            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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