ChemSpider 2D Image | (E)-Chalcone | C15H12O

(E)-Chalcone

  • Molecular FormulaC15H12O
  • Average mass208.255 Da
  • Monoisotopic mass208.088821 Da
  • ChemSpider ID553346
  • Double-bond stereo - Double-bond stereo


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

(E)-Chalcone
(2E)-1,3-Diphenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1,3-Diphenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1,3-Diphényl-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1,3-diphenylprop-2-en-1-one
(E)-1-Benzoyl-2-phenylethylene
(E)-benzylideneacetophenone
1,3-Diphenyl-2-propenone
1,3-Diphenyl-propenone
More...

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

5S5A2Q39HX [DBID]
11970_FLUKA [DBID]
136123_ALDRICH [DBID]
AI3-00946 [DBID]
AIDS038601 [DBID]
AIDS-038601 [DBID]
C01484 [DBID]
C15589 [DBID]
CCRIS 2213 [DBID]
CCRIS 3778 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 150.1±18.1 °C
Index of Refraction: 1.625
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.24
ACD/KOC (pH 5.5): 1970.84
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.24
ACD/KOC (pH 7.4): 1970.84
Polar Surface Area: 17 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 189.8±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) =  3.66
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-005  (Modified Grain method)
    MP  (exp database):  59 deg C
    BP  (exp database):  346.5 deg C
    Subcooled liquid VP: 0.00016 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):  92.93
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.145 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 :   2.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -5.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9114
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.1987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2208
 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):  0.0213 Pa (0.00016 mm Hg)
  Log Koa (Koawin est  ): 8.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  3.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00505 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.00248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3506 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.0106 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.935 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): 0.00809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3590
      Log Koc:  3.555 

 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 = 0.832 (BCF = 6.786)
       log Kow used: 3.08 (expkow database)

 Volatilization from Water:
    Henry LC:  2.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3643  hours   (151.8 days)
    Half-Life from Model Lake : 3.987E+004  hours   (1661 days)

 Removal In Wastewater Treatment:
    Total removal:               6.44  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.61            7.74         1000       
   Water     23.9            360          1000       
   Soil      75              720          1000       
   Sediment  0.465           3.24e+003    0          
     Persistence Time: 493 hr




                    

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