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Search term: 210306-18-6 (Found by synonym)
ChemSpider 2D Image | (2E,2'E)-3,3'-(1,4-Phenylene)bis[1-(2-pyridinyl)-2-propen-1-one] | C22H16N2O2

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

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID10153816

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-3,3'-(1,4-Phenylen)bis[1-(2-pyridinyl)-2-propen-1-on] [German] [ACD/IUPAC Name]
(2E,2'E)-3,3'-(1,4-Phenylene)bis[1-(2-pyridinyl)-2-propen-1-one] [ACD/IUPAC Name]
(2E,2'E)-3,3'-(1,4-Phénylène)bis[1-(2-pyridinyl)-2-propén-1-one] [French] [ACD/IUPAC Name]
2-Propen-1-one, 3,3'-(1,4-phenylene)bis[1-(2-pyridinyl)-, (2E,2'E)- [ACD/Index Name]
(2E)-3,3'-(1,4-Phenylene)bis[1-(2-pyridinyl)- 2-propen-1-one
(2E)-3-{4-[(1E)-3-OXO-3-(PYRIDIN-2-YL)PROP-1-EN-1-YL]PHENYL}-1-(PYRIDIN-2-YL)PROP-2-EN-1-ONE
210306-18-6 [RN]
3,3'-(1,4-Phenylene)bis[1-(2-pyridinyl)- 2-propen-1-one
96168-24-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 292.3±36.5 °C
Index of Refraction: 1.677
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.36
ACD/KOC (pH 5.5): 1148.19
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.71
ACD/KOC (pH 7.4): 1151.30
Polar Surface Area: 60 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 276.7±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  21.62
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -15.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2900
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9737  (months      )
   Biowin4 (Primary Survey Model) :   3.2747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0086
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1048
 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):  7.44E-006 Pa (5.58E-008 mm Hg)
  Log Koa (Koawin est  ): 18.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  3.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8780 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.1980 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.065 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.719 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): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.791E+004
      Log Koc:  4.892 

 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 = 0.728 (BCF = 5.341)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.317E+013  hours   (2.632E+012 days)
    Half-Life from Model Lake : 6.891E+014  hours   (2.871E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.99e-009       4.18         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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