ChemSpider 2D Image | (2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one | C24H20N2O5

(2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one

  • Molecular FormulaC24H20N2O5
  • Average mass416.426 Da
  • Monoisotopic mass416.137207 Da
  • ChemSpider ID4670110

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-pyridinyl)-1-(3,4,5-triméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-2-(1,3-benzoxazol-2-yl)-3-(pyridin-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 2-(2-benzoxazolyl)-3-(4-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-2-benzoxazol-2-yl-3-(4-pyridyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
(E)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
496011-55-3 [RN]
AB01278153-01
AC1NWWA8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41650343 [DBID]
ZINC04192270 [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: 622.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.0±34.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 118.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 374.92
    ACD/KOC (pH 5.5): 2409.25
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 381.41
    ACD/KOC (pH 7.4): 2450.99
    Polar Surface Area: 84 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 327.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-009 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):  2.636
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.139 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 :   3.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -16.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7973
   Biowin2 (Non-Linear Model)     :   0.8518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8679  (months      )
   Biowin4 (Primary Survey Model) :   3.4373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2328
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3528
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 20.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  4.95E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1820 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.377E+006
      Log Koc:  6.139 

 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 = 1.132 (BCF = 13.54)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.337E+015  hours   (1.391E+014 days)
    Half-Life from Model Lake : 3.641E+016  hours   (1.517E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       1.23e-009       0.706        1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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