ChemSpider 2D Image | (2E)-2-(1,3-Benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2,5-dimethoxyphenyl)-2-propen-1-one | C28H27NO5

(2E)-2-(1,3-Benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2,5-dimethoxyphenyl)-2-propen-1-one

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID5010512

  • 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)-1-(4-butoxyphenyl)-3-(2,5-dimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-2-(1,3-Benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2,5-dimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-2-(1,3-Benzoxazol-2-yl)-1-(4-butoxyphényl)-3-(2,5-diméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 2-(2-benzoxazolyl)-1-(4-butoxyphenyl)-3-(2,5-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
(2E)-2-benzoxazol-2-yl-3-(2,5-dimethoxyphenyl)-1-(4-butoxyphenyl)prop-2-en-1-one
(E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
494200-64-5 [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: 633.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.8±34.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 134.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.69
    ACD/LogD (pH 5.5): 5.99
    ACD/BCF (pH 5.5): 20875.68
    ACD/KOC (pH 5.5): 43011.25
    ACD/LogD (pH 7.4): 5.99
    ACD/BCF (pH 7.4): 20876.14
    ACD/KOC (pH 7.4): 43012.20
    Polar Surface Area: 71 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 383.6±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  0.001839
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011995 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 :   6.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.223E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -13.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0407
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3005
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6235
 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):  4.49E-008 Pa (3.37E-010 mm Hg)
  Log Koa (Koawin est  ): 20.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.8 
       Octanol/air (Koa) model:  6.79E+007 
   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 =  89.9713 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.465E+006
      Log Koc:  6.928 

 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 = 3.745 (BCF = 5553)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+012  hours   (8.141E+010 days)
    Half-Life from Model Lake : 2.131E+013  hours   (8.881E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       9.71e-006       0.79         1000       
   Water     1.86            900          1000       
   Soil      41.5            1.8e+003     1000       
   Sediment  56.6            8.1e+003     0          
     Persistence Time: 3.96e+003 hr

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