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Search term: C16H16N2O2S2 (Found by molecular formula)
ChemSpider 2D Image | (2E,2'E)-N,N'-1,2-Ethanediylbis[3-(2-thienyl)acrylamide] | C16H16N2O2S2

(2E,2'E)-N,N'-1,2-Ethanediylbis[3-(2-thienyl)acrylamide]

  • Molecular FormulaC16H16N2O2S2
  • Average mass332.440 Da
  • Monoisotopic mass332.065308 Da
  • ChemSpider ID1628370

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-N,N'-1,2-Ethandiylbis[3-(2-thienyl)acrylamid] [German] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,2-Ethanediylbis[3-(2-thienyl)acrylamide] [ACD/IUPAC Name]
(2E,2'E)-N,N'-1,2-Éthanediylbis[3-(2-thiényl)acrylamide] [French] [ACD/IUPAC Name]
(2E,2'E)-N,N'-Ethane-1,2-diylbis[3-(2-thienyl)acrylamide]
2-Propenamide, N,N'-1,2-ethanediylbis[3-(2-thienyl)-, (2E,2'E)- [ACD/Index Name]
(2E)-3-(THIOPHEN-2-YL)-N-{2-[(2E)-3-(THIOPHEN-2-YL)PROP-2-ENAMIDO]ETHYL}PROP-2-ENAMIDE
(2E)-N-[2-((2E)-3-(2-thienyl)prop-2-enoylamino)ethyl]-3-(2-thienyl)prop-2-enamide
(2E,2'E)-N,N'-ethane-1,2-diylbis[3-(thiophen-2-yl)prop-2-enamide]
(E)-3-THIOPHEN-2-YL-N-[2-[[(E)-3-THIOPHEN-2-YLPROP-2-ENOYL]AMINO]ETHYL]PROP-2-ENAMIDE
3-(2-thienyl)-N-(2-{[3-(2-thienyl)acryloyl]amino}ethyl)acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12686255 [DBID]
ZINC02820843 [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: 670.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.0±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.80
ACD/KOC (pH 5.5): 356.47
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.80
ACD/KOC (pH 7.4): 356.47
Polar Surface Area: 115 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 256.1±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.39E-010 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):  198.1
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2404.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.871E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -12.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1493
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1144
 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):  4.52E-008 Pa (3.39E-010 mm Hg)
  Log Koa (Koawin est  ): 14.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.4 
       Octanol/air (Koa) model:  157 
   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 =  77.8197 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.1397 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.649 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.544 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.896E+004
      Log Koc:  4.462 

 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 = 0.743 (BCF = 5.537)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.759E+011  hours   (1.566E+010 days)
    Half-Life from Model Lake : 4.101E+012  hours   (1.709E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000125        2.63         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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