ChemSpider 2D Image | (2E)-1-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-one | C20H22O2

(2E)-1-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-one

  • Molecular FormulaC20H22O2
  • Average mass294.388 Da
  • Monoisotopic mass294.161987 Da
  • ChemSpider ID4801006

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Méthoxyphényl)-3-[4-(2-méthyl-2-propanyl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[4-(1,1-dimethylethyl)phenyl]-1-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
(E)-3-(4-tert-butylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
1084898-93-0 [RN]
3-(4-tert-butylphenyl)-1-(4-methoxyphenyl)-2-propen-1-one
atoms 22 bonds 23
MFCD03269231
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/40716153 [DBID]
ZINC04363523 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 428.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 176.4±22.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3323.20
    ACD/KOC (pH 5.5): 11543.16
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3323.20
    ACD/KOC (pH 7.4): 11543.16
    Polar Surface Area: 26 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 280.5±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 1.44E-005 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):  0.1988
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3007 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 :   3.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -5.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5622
   Biowin2 (Non-Linear Model)     :   0.2498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2967
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9408
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 11.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.0757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7130 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.3730 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.871 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.709 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]
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.824E+004
      Log Koc:  4.261 

 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 = 2.809 (BCF = 644)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.838E+004  hours   (1182 days)
    Half-Life from Model Lake : 3.097E+005  hours   (1.291E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0633          4.71         1000       
   Water     5.56            900          1000       
   Soil      47.5            1.8e+003     1000       
   Sediment  46.9            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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