ChemSpider 2D Image | (2E)-1-(3-Methylphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-one | C20H22O

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

  • Molecular FormulaC20H22O
  • Average mass278.388 Da
  • Monoisotopic mass278.167053 Da
  • ChemSpider ID12506660

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3-Methylphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3-Methylphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(3-Méthylphényl)-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-(3-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-1-(3-methylphenyl)prop-2-en-1-one
(E)-3-(4-tert-butylphenyl)-1-(3-methylphenyl)prop-2-en-1-one
177752-48-6 [RN]
atoms 21 bonds 22
MFCD21335243

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 409.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 176.3±23.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9813.91
    ACD/KOC (pH 5.5): 25058.21
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9813.91
    ACD/KOC (pH 7.4): 25058.21
    Polar Surface Area: 17 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 272.8±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):  378.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-006  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.09825
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18026 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 :   6.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -4.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4926
   Biowin2 (Non-Linear Model)     :   0.0729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1901
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4110
 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):  0.00375 Pa (2.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000801 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0281 
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5954 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.2554 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.826 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.387 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): 0.0442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.15E+004
      Log Koc:  4.618 

 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:  6.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1482  hours   (61.74 days)
    Half-Life from Model Lake : 1.631E+004  hours   (679.4 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       0.113           7.05         1000       
   Water     3.63            900          1000       
   Soil      34.6            1.8e+003     1000       
   Sediment  61.6            8.1e+003     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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