ChemSpider 2D Image | 4-Pentenophenone | C11H12O

4-Pentenophenone

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID91592

More details:






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

1-Phenyl-4-penten-1-on [German] [ACD/IUPAC Name]
1-Phenyl-4-penten-1-one
1-Phényl-4-pentén-1-one [French] [ACD/IUPAC Name]
1-Phenylpent-4-en-1-one [ACD/IUPAC Name]
1U3VR [WLN]
3240-29-7 [RN]
4-Penten-1-one, 1-phenyl- [ACD/Index Name]
4-Pentenophenone
MFCD11655124 [MDL number]

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

AI3-04992 [DBID]
NSC408289 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 99.1±16.5 °C
Index of Refraction: 1.515
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.27
ACD/KOC (pH 5.5): 788.97
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.27
ACD/KOC (pH 7.4): 788.97
Polar Surface Area: 17 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 165.6±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0346  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  183.4
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-005  atm-m3/mole
   Group Method:   9.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -3.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8062
   Biowin2 (Non-Linear Model)     :   0.8889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5117
   Biowin6 (MITI Non-Linear Model):   0.5693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0166
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.47 Pa (0.0335 mm Hg)
  Log Koa (Koawin est  ): 6.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  3.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  2.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5817 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.7
      Log Koc:  2.482 

 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 = 0.778 (BCF = 5.999)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      77.38  hours   (3.224 days)
    Half-Life from Model Lake :      950.3  hours   (39.59 days)

 Removal In Wastewater Treatment:
    Total removal:               6.28  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.63  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.593           5.86         1000       
   Water     25              360          1000       
   Soil      74              720          1000       
   Sediment  0.426           3.24e+003    0          
     Persistence Time: 454 hr




                    

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