ChemSpider 2D Image | 4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one | C14H18O2

4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID666621

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-(4-Methoxy-2,3,6-trimethylphenyl)-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-(4-Methoxy-2,3,6-trimethylphenyl)-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-(4-Méthoxy-2,3,6-triméthylphényl)-3-butén-2-one [French] [ACD/IUPAC Name]
(E)-4-(4-Methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one
3-Buten-2-one, 4-(4-methoxy-2,3,6-trimethylphenyl)-, (3E)- [ACD/Index Name]
3-Buten-2-one, 4-(4-methoxy-2,3,6-trimethylphenyl)-, (E)-
4-(4-methoxy-2,3,6-trimethyl-phenyl)-but-3-en-2-one
62924-31-6 [RN]
(3E)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one
(E)-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one
More...

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

BAS 00293109 [DBID]
ZINC00235432 [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: 358.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 156.7±20.1 °C
    Index of Refraction: 1.539
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 337.05
    ACD/KOC (pH 5.5): 2243.49
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.05
    ACD/KOC (pH 7.4): 2243.49
    Polar Surface Area: 26 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 216.9±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000227  (Modified Grain method)
    Subcooled liquid VP: 0.000875 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):  21.6
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3527 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 :   9.30E-008  atm-m3/mole
   Group Method:   2.39E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -5.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5215
   Biowin6 (MITI Non-Linear Model):   0.3816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8947
 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):  0.117 Pa (0.000875 mm Hg)
  Log Koa (Koawin est  ): 9.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  0.000372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000928 
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  0.0289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0036 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 227.8436 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.835000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  505.6
      Log Koc:  2.704 

 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 = 2.195 (BCF = 156.8)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3621  hours   (150.9 days)
    Half-Life from Model Lake : 3.963E+004  hours   (1651 days)

 Removal In Wastewater Treatment:
    Total removal:              20.43  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0448          1.04         1000       
   Water     17.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.35            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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