ChemSpider 2D Image | (2E,2'E)-1,1'-(1,4-Phenylene)bis[3-(2-thienyl)-2-propen-1-one] | C20H14O2S2

(2E,2'E)-1,1'-(1,4-Phenylene)bis[3-(2-thienyl)-2-propen-1-one]

  • Molecular FormulaC20H14O2S2
  • Average mass350.454 Da
  • Monoisotopic mass350.043518 Da
  • ChemSpider ID4490220

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-1,1'-(1,4-Phenylen)bis[3-(2-thienyl)-2-propen-1-on] [German] [ACD/IUPAC Name]
(2E,2'E)-1,1'-(1,4-Phenylene)bis[3-(2-thienyl)-2-propen-1-one] [ACD/IUPAC Name]
(2E,2'E)-1,1'-(1,4-Phénylène)bis[3-(2-thiényl)-2-propén-1-one] [French] [ACD/IUPAC Name]
2-Propen-1-one, 1,1'-(1,4-phenylene)bis[3-(2-thienyl)-, (2E,2'E)- [ACD/Index Name]
1,1'-benzene-1,4-diylbis[3-(thiophen-2-yl)prop-2-en-1-one]
5356-44-5 [RN]
VALINE,N-[N-[N-[N-(N-CARBOXY-L-A-GLUTAMYL)-L-A-GLUTAMYL]-L-A-GLUTAMYL]-L-A-GLUTAMYL]-, N-BENZYL DIETHYL DIMETHYL P-NITROBENZYLESTER (7CI,8CI)

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

AIDS141681 [DBID]
AIDS-141681 [DBID]
NSC657771 [DBID]
ZINC04948819 [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: 561.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.706
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3024.02
ACD/KOC (pH 5.5): 10789.40
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3024.02
ACD/KOC (pH 7.4): 10789.40
Polar Surface Area: 91 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 269.2±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-010  (Modified Grain method)
    Subcooled liquid VP: 5.4E-008 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):  0.356
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8585 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.212E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -9.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5944
   Biowin2 (Non-Linear Model)     :   0.0535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0120
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1961
 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):  7.2E-006 Pa (5.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1486 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.4686 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.207 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.022 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.29E+004
      Log Koc:  4.360 

 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 = 2.281 (BCF = 191)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.728E+008  hours   (1.553E+007 days)
    Half-Life from Model Lake : 4.067E+009  hours   (1.695E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.000422        3.3          1000       
   Water     8.34            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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