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ChemSpider 2D Image | 1-(4-Methoxyphenyl)-4,4-dimethyl-1-penten-3-one | C14H18O2

1-(4-Methoxyphenyl)-4,4-dimethyl-1-penten-3-one

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID173694

More details:

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

1-(4-Methoxyphenyl)-4,4-dimethyl-1-penten-3-on [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-4,4-dimethyl-1-penten-3-one [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-4,4-diméthyl-1-pentén-3-one [French] [ACD/IUPAC Name]
1-Penten-3-one, 1-(4-methoxyphenyl)-4,4-dimethyl- [ACD/Index Name]
2419-67-2 [RN]
4,4-dimethyl-1-(4-methoxyphenyl)-1-penten-3-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 348.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 149.7±14.5 °C
Index of Refraction: 1.531
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.85
ACD/KOC (pH 5.5): 1453.84
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.85
ACD/KOC (pH 7.4): 1453.84
Polar Surface Area: 26 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 217.6±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000664  (Modified Grain method)
    Subcooled liquid VP: 0.00186 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):  37.45
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6134 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 :   1.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.093E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -5.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5984
   Biowin2 (Non-Linear Model)     :   0.4952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4902
   Biowin6 (MITI Non-Linear Model):   0.3530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5591
 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):  0.248 Pa (0.00186 mm Hg)
  Log Koa (Koawin est  ): 8.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000437 
       Mackay model           :  0.000967 
       Octanol/air (Koa) model:  0.00888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3979 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  80.2380 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.600 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): 0.000702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.8
      Log Koc:  2.684 

 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 = 1.980 (BCF = 95.51)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5341  hours   (222.6 days)
    Half-Life from Model Lake : 5.839E+004  hours   (2433 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.121           3.08         1000       
   Water     17.5            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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