ChemSpider 2D Image | Chalcone epoxide | C15H12O2

Chalcone epoxide

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID83258

More details:






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

1,3-diphenyl-2,3-epoxy-1-propanone
2-Benzoyl-3-phenyloxirane
5411-12-1 [RN]
Chalcone epoxide
CHALCONE α,β-EPOXIDE
Methanone, phenyl(3-phenyloxiranyl)- [ACD/Index Name]
MFCD00022336 [MDL number]
Phenyl(3-phenyl-2-oxiranyl)methanon [German] [ACD/IUPAC Name]
Phenyl(3-phenyl-2-oxiranyl)methanone [ACD/IUPAC Name]
Phényl(3-phényl-2-oxiranyl)méthanone [French] [ACD/IUPAC Name]
More...

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

01.12.5411 [DBID]
AI3-50389 [DBID]
CCRIS 2214 [DBID]
CCRIS 4693 [DBID]
NSC 10919 [DBID]
NSC 402160 [DBID]
NSC10919 [DBID]
NSC402160 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-19941]
    • Safety:

      20/21/22 Novochemy [NC-19941]
      20/21/36/37/39 Novochemy [NC-19941]
      26-37 Alfa Aesar L03874
      36/37/38 Alfa Aesar L03874
      GHS07; GHS09 Novochemy [NC-19941]
      H304; H332; H403 Novochemy [NC-19941]
      H315-H319-H335 Alfa Aesar L03874
      IRRITANT Alfa Aesar L03874
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-19941]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L03874
      R22 Novochemy [NC-19941]
      Warning Alfa Aesar L03874
      Warning Novochemy [NC-19941]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L03874
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 374.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 174.0±21.4 °C
Index of Refraction: 1.617
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.45
ACD/KOC (pH 5.5): 840.09
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.45
ACD/KOC (pH 7.4): 840.09
Polar Surface Area: 30 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 185.5±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000211 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):  44.43
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5564
   Biowin2 (Non-Linear Model)     :   0.3870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2490
   Biowin6 (MITI Non-Linear Model):   0.1315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2585
 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):  0.0281 Pa (0.000211 mm Hg)
  Log Koa (Koawin est  ): 9.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00384 
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5448 E-12 cm3/molecule-sec
      Half-Life =     1.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  360.3
      Log Koc:  2.557 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.766E-005  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.140E-006  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7: 1.244E+004  years    [cis-isomer]
  Ka Half-Life at pH 7: 5.305E+004  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.045 (BCF = 11.08)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.582E+004  hours   (3993 days)
    Half-Life from Model Lake : 1.045E+006  hours   (4.356E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0635          34           1000       
   Water     12.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.638           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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