ChemSpider 2D Image | 1,2-Bis{5-[(5E)-5-heptene-1,3-diyn-1-yl]-2-thienyl}-2-hydroxy-1,4-pentanedione | C27H20O3S2

1,2-Bis{5-[(5E)-5-heptene-1,3-diyn-1-yl]-2-thienyl}-2-hydroxy-1,4-pentanedione

  • Molecular FormulaC27H20O3S2
  • Average mass456.576 Da
  • Monoisotopic mass456.085388 Da
  • ChemSpider ID17241868

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Bis{5-[(5E)-5-hepten-1,3-diin-1-yl]-2-thienyl}-2-hydroxy-1,4-pentandion [German] [ACD/IUPAC Name]
1,2-Bis{5-[(5E)-5-heptene-1,3-diyn-1-yl]-2-thienyl}-2-hydroxy-1,4-pentanedione [ACD/IUPAC Name]
1,2-Bis{5-[(5E)-5-heptène-1,3-diyn-1-yl]-2-thiényl}-2-hydroxy-1,4-pentanedione [French] [ACD/IUPAC Name]
1,4-Pentanedione, 1,2-bis[5-[(5E)-5-heptene-1,3-diyn-1-yl]-2-thienyl]-2-hydroxy- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL496243/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.6±31.5 °C
Index of Refraction: 1.661
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8662.66
ACD/KOC (pH 5.5): 22917.04
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8649.47
ACD/KOC (pH 7.4): 22882.14
Polar Surface Area: 111 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 350.1±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-016  (Modified Grain method)
    Subcooled liquid VP: 6.44E-014 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):  0.02098
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3599
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9331  (months      )
   Biowin4 (Primary Survey Model) :   2.9911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2348
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1705
 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):  8.59E-012 Pa (6.44E-014 mm Hg)
  Log Koa (Koawin est  ): 15.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+005 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.0118 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 314.7719 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.104 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.466 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.215500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.353000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =  1357.662 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   701.334 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.277E+004
      Log Koc:  4.798 

 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 = 2.797 (BCF = 626.2)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.918E+008  hours   (3.299E+007 days)
    Half-Life from Model Lake : 8.638E+009  hours   (3.599E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0121          0.838        1000       
   Water     4.62            1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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