ChemSpider 2D Image | 4-Methylchalcone | C16H14O

4-Methylchalcone

  • Molecular FormulaC16H14O
  • Average mass222.282 Da
  • Monoisotopic mass222.104462 Da
  • ChemSpider ID4525248

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Methylphenyl)-1-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(4-Methylphenyl)-1-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Méthylphényl)-1-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Methylphenyl)-1-phenylprop-2-en-1-one
22252-14-8 [RN]
2-Propen-1-one, 3- (4-methylphenyl)-1-phenyl-
2-Propen-1-one, 3-(4-methylphenyl)-1-phenyl-, (2E)- [ACD/Index Name]
4224-87-7 [RN]
4-Methylchalcone
Chalcone, 4-methyl-
More...

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

4V69F7BQ45 [DBID]
AI3-22099 [DBID]
AIDS115351 [DBID]
AIDS-115351 [DBID]
BRN 1103740 [DBID]
MLS000521013 [DBID]
SMR000131422 [DBID]
UNII:4V69F7BQ45 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 363.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 157.7±20.9 °C
Index of Refraction: 1.615
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 378.90
ACD/KOC (pH 5.5): 2439.56
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.90
ACD/KOC (pH 7.4): 2439.56
Polar Surface Area: 17 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 206.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  8.585
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0057 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 :   2.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -4.980  (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)         :   0.8313
   Biowin2 (Non-Linear Model)     :   0.8551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.1662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7153
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 9.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.0289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4391 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.0991 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.855 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.411 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): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5815
      Log Koc:  3.765 

 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 = 1.698 (BCF = 49.85)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3411  hours   (142.1 days)
    Half-Life from Model Lake : 3.734E+004  hours   (1556 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.237           7.08         1000       
   Water     15.7            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.91            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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