ChemSpider 2D Image | 3-Methyl-4-phenyl-3-buten-2-one | C11H12O

3-Methyl-4-phenyl-3-buten-2-one

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID55222

More details:

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

1901-26-4 [RN]
217-599-1 [EINECS]
3-Buten-2-one, 3-methyl-4-phenyl- [ACD/Index Name]
3-Methyl-4-phenyl-3-buten-2-on [German] [ACD/IUPAC Name]
3-Methyl-4-phenyl-3-buten-2-one [ACD/IUPAC Name]
3-Méthyl-4-phényl-3-butén-2-one [French] [ACD/IUPAC Name]
3-Methyl-4-phenylbut-3-en-2-one
(E)-3-methyl-4-phenylbut-3-en-2-one
3-Benzylidene-2-butanone
42968-14-9 [RN]
More...

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

NSC167115 [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: 269.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 96.3±18.0 °C
Index of Refraction: 1.553
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.43
ACD/KOC (pH 5.5): 860.96
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.43
ACD/KOC (pH 7.4): 860.96
Polar Surface Area: 17 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 160.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  423.6
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.027 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 :   1.83E-006  atm-m3/mole
   Group Method:   1.51E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -4.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.706
      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)    :   0.4013
   Biowin6 (MITI Non-Linear Model):   0.3548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0474
 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):  4.04 Pa (0.0303 mm Hg)
  Log Koa (Koawin est  ): 6.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-007 
       Octanol/air (Koa) model:  1.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-005 
       Mackay model           :  5.94E-005 
       Octanol/air (Koa) model:  9.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2812 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.599 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.855000 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.777 Min
   Fraction sorbed to airborne particulates (phi): 4.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.5
      Log Koc:  2.406 

 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 = 1.290 (BCF = 19.51)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      492.1  hours   (20.5 days)
    Half-Life from Model Lake :       5474  hours   (228.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0662          0.605        1000       
   Water     27.1            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.215           3.24e+003    0          
     Persistence Time: 443 hr

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