ChemSpider 2D Image | (2E)-1-(3,4-Dimethylphenyl)-3-(4-isopropylphenyl)-2-propen-1-one | C20H22O

(2E)-1-(3,4-Dimethylphenyl)-3-(4-isopropylphenyl)-2-propen-1-one

  • Molecular FormulaC20H22O
  • Average mass278.388 Da
  • Monoisotopic mass278.167053 Da
  • ChemSpider ID6253866

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3,4-Dimethylphenyl)-3-(4-isopropylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3,4-Dimethylphenyl)-3-(4-isopropylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(3,4-Diméthylphényl)-3-(4-isopropylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(3,4-dimethylphenyl)-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-1-(3,4-dimethylphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
(E)-1-(3,4-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
1002246-00-5 [RN]
atoms 21 bonds 22
MFCD11952306

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

ZINC06340748 [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: 434.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 189.0±23.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 9156.76
    ACD/KOC (pH 5.5): 23845.40
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 9156.76
    ACD/KOC (pH 7.4): 23845.40
    Polar Surface Area: 17 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 272.4±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.0817
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12608 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 :   5.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.281E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -4.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7858
   Biowin2 (Non-Linear Model)     :   0.5827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1455
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3549
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 10.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3239 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  34.9839 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.971 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.669 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): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.748E+004
      Log Koc:  4.677 

 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 = 3.240 (BCF = 1739)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1781  hours   (74.21 days)
    Half-Life from Model Lake : 1.957E+004  hours   (815.4 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.0955          6.09         1000       
   Water     3.3             900          1000       
   Soil      33.5            1.8e+003     1000       
   Sediment  63.1            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement