ChemSpider 2D Image | (2E)-3-(4-Butylphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one | C19H20O2

(2E)-3-(4-Butylphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one

  • Molecular FormulaC19H20O2
  • Average mass280.361 Da
  • Monoisotopic mass280.146332 Da
  • ChemSpider ID9283876

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Butylphenyl)-1-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Butylphenyl)-1-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Butylphényl)-1-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Butylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
2-Propen-1-one, 3-(4-butylphenyl)-1-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
385810-21-9 [RN]
(E)-3-(4-butylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
[385810-21-9] [RN]
3-(4-Butylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
3-(4-Butyl-phenyl)-1-(4-hydroxy-phenyl)-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 461.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 196.6±21.3 °C
    Index of Refraction: 1.608
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1494.67
    ACD/KOC (pH 5.5): 6507.41
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1118.47
    ACD/KOC (pH 7.4): 4869.52
    Polar Surface Area: 37 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 254.1±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-008  (Modified Grain method)
    Subcooled liquid VP: 7.97E-007 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):  2.206
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0285 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 :   6.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.689E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -8.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8998
   Biowin2 (Non-Linear Model)     :   0.8703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8527
 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):  0.000106 Pa (7.97E-007 mm Hg)
  Log Koa (Koawin est  ): 13.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.505 
       Mackay model           :  0.693 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6940 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.3540 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.092 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): 0.599 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.191E+004
      Log Koc:  4.792 

 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 = 2.462 (BCF = 290)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+007  hours   (6.567E+005 days)
    Half-Life from Model Lake : 1.719E+008  hours   (7.164E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00196         3.75         1000       
   Water     11.5            360          1000       
   Soil      68.4            720          1000       
   Sediment  20.1            3.24e+003    0          
     Persistence Time: 956 hr

    Click to predict properties on the Chemicalize site


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