ChemSpider 2D Image | Dihydrochalcone | C15H14O

Dihydrochalcone

  • Molecular FormulaC15H14O
  • Average mass210.271 Da
  • Monoisotopic mass210.104462 Da
  • ChemSpider ID58334

More details:



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

1,3-Diphenyl-1-oxopropane
1,3-Diphenyl-1-propanon [German] [ACD/IUPAC Name]
1,3-Diphenyl-1-propanone [ACD/IUPAC Name]
1,3-Diphényl-1-propanone [French] [ACD/IUPAC Name]
1,3-Diphenyl-3-propanone
1,3-diphenylpropan-1-one
1-Propanone, 1,3-diphenyl- [ACD/Index Name]
Dihydrochalcone [Wiki]
Hydrocinnamophenone
Phenethyl phenyl ketone
More...

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

AI3-22096 [DBID]
AIDS003027 [DBID]
AIDS-003027 [DBID]
ChemDiv2_000107 [DBID]
EU-0066881 [DBID]
NSC 12245 [DBID]
NSC12245 [DBID]
ZINC01089845 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L09173
  • Gas Chromatography
    • Retention Index (Kovats):

      1801 (estimated with error: 57) NIST Spectra mainlib_341099, replib_243440, replib_284860
    • Retention Index (Linear):

      1834.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 1083303; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 352.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 152.9±17.0 °C
Index of Refraction: 1.574
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 417.26
ACD/KOC (pH 5.5): 2613.91
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 417.26
ACD/KOC (pH 7.4): 2613.91
Polar Surface Area: 17 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 198.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000128  (Modified Grain method)
    Subcooled liquid VP: 0.000457 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):  19.09
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-006  atm-m3/mole
   Group Method:   3.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -4.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2802
   Biowin6 (MITI Non-Linear Model):   0.2306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1695
 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):  0.0609 Pa (0.000457 mm Hg)
  Log Koa (Koawin est  ): 8.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-005 
       Octanol/air (Koa) model:  4.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00178 
       Mackay model           :  0.00392 
       Octanol/air (Koa) model:  0.00338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1267 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00285 (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 = 1.442 (BCF = 27.66)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2638  hours   (109.9 days)
    Half-Life from Model Lake :  2.89E+004  hours   (1204 days)

 Removal In Wastewater Treatment:
    Total removal:              24.51  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  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       0.562           23.1         1000       
   Water     15.8            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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