ChemSpider 2D Image | 1-(4-Methoxyphenyl)-1-penten-3-one | C12H14O2

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

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID54969

More details:






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

1-(4-Methoxyphenyl)-1-penten-3-on [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-1-penten-3-one [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-1-pentén-3-one [French] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)pent-1-en-3-one
1-Penten-3-one, 1-(4-methoxyphenyl)- [ACD/Index Name]
203-190-5 [EINECS]
1-(4-Methoxyphenyl)-1-pentene-3-one
1-(P-METHOXYPHENYL)-1-PENTEN-3-ONE
104-27-8 [RN]
1-Penten-3-one, 1- (4-methoxyphenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC133448 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 333.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 151.5±14.5 °C
Index of Refraction: 1.542
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.38
ACD/KOC (pH 5.5): 583.73
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.38
ACD/KOC (pH 7.4): 583.73
Polar Surface Area: 26 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 184.5±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00216  (Modified Grain method)
    Subcooled liquid VP: 0.00414 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):  289.6
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.968 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 :   9.19E-008  atm-m3/mole
   Group Method:   2.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -5.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7957
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5546
   Biowin6 (MITI Non-Linear Model):   0.5487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0397
 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):  0.552 Pa (0.00414 mm Hg)
  Log Koa (Koawin est  ): 8.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-006 
       Octanol/air (Koa) model:  2.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000196 
       Mackay model           :  0.000435 
       Octanol/air (Koa) model:  0.00212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0377 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.8777 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.607 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): 0.000315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.7
      Log Koc:  2.326 

 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 = 1.309 (BCF = 20.39)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2949  hours   (122.9 days)
    Half-Life from Model Lake : 3.228E+004  hours   (1345 days)

 Removal In Wastewater Treatment:
    Total removal:               3.47  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           3.1          1000       
   Water     21.8            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.22            8.1e+003     0          
     Persistence Time: 980 hr




                    

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