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

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

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID4750744

  • 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-isopropylphenyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-isopropylphenyl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-isopropylphényl)-1-(3,4,5-triméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-2-(1,3-Benzoxazol-2-yl)-3-(4-isopropylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 2-(2-benzoxazolyl)-3-[4-(1-methylethyl)phenyl]-1-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-2-(1,3-benzoxazol-2-yl)-3-[4-(propan-2-yl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
(2E)-2-benzoxazol-2-yl-3-[4-(methylethyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
496011-54-2 [RN]
AC1NZ5FT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41650342 [DBID]
ZINC08437056 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 622.4±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: 330.2±34.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 134.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.43
    ACD/LogD (pH 5.5): 5.99
    ACD/BCF (pH 5.5): 21199.19
    ACD/KOC (pH 5.5): 43487.25
    ACD/LogD (pH 7.4): 5.99
    ACD/BCF (pH 7.4): 21199.75
    ACD/KOC (pH 7.4): 43488.39
    Polar Surface Area: 71 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 384.1±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  0.008021
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020649 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 :   5.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -13.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9870
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9164  (months      )
   Biowin4 (Primary Survey Model) :   3.3282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1351
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5288
 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):  6.81E-008 Pa (5.11E-010 mm Hg)
  Log Koa (Koawin est  ): 19.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44 
       Octanol/air (Koa) model:  1.46E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.4578 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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    :  6.802E+006
      Log Koc:  6.833 

 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 = 3.168 (BCF = 1472)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.354E+012  hours   (9.808E+010 days)
    Half-Life from Model Lake : 2.568E+013  hours   (1.07E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       3.82e-006       0.694        1000       
   Water     2.15            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 5.4e+003 hr

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