ChemSpider 2D Image | (2E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)-2-propen-1-one | C16H14O3

(2E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)-2-propen-1-one

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID4751888
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Hydroxyphényl)-1-(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
69704-15-0 [RN]
(E)-3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pro p-2-en-1-one
(E)-3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
[69704-15-0] [RN]
160210-32-2 [RN]
More...

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

ZINC04046859 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 443.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 166.6±22.2 °C
Index of Refraction: 1.632
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.93
ACD/KOC (pH 5.5): 1482.41
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 187.93
ACD/KOC (pH 7.4): 1474.58
Polar Surface Area: 47 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 212.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-007  (Modified Grain method)
    Subcooled liquid VP: 3.18E-006 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):  140.5
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.501E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8810
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4114
   Biowin6 (MITI Non-Linear Model):   0.2436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2871
 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):  0.000424 Pa (3.18E-006 mm Hg)
  Log Koa (Koawin est  ): 13.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00708 
       Octanol/air (Koa) model:  7.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6453 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.3053 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.791 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4139
      Log Koc:  3.617 

 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 = 0.969 (BCF = 9.307)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.529E+008  hours   (2.72E+007 days)
    Half-Life from Model Lake : 7.122E+009  hours   (2.968E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       1.4e-005        3.15         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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