ChemSpider 2D Image | MFCD00022996 | C22H16O3

MFCD00022996

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID4778805

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-biphenylyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-biphenylyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-biphénylyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-[1,1'-biphenyl]-4-yl-, (2E)- [ACD/Index Name]
3,4-METHYLENEDIOXY-4'-PHENYLCHALCONE
42580-60-9 [RN]
MFCD00022996
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-(4-phenylphenyl)prop-2-en-1-one
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-{[1,1'-biphenyl]-4-yl}prop-2-en-1-one
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenylphenyl)prop-2-en-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 520.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 261.0±16.5 °C
Index of Refraction: 1.656
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1899.18
ACD/KOC (pH 5.5): 7733.83
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1899.18
ACD/KOC (pH 7.4): 7733.83
Polar Surface Area: 36 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 266.3±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  0.1734
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012195 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 :   2.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.784E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -9.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9900
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3742
   Biowin6 (MITI Non-Linear Model):   0.1493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3938
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  87.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8910 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.5510 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.797 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.644 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): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.225E+004
      Log Koc:  4.626 

 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 = 2.682 (BCF = 481.1)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.125E+007  hours   (2.136E+006 days)
    Half-Life from Model Lake : 5.591E+008  hours   (2.33E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00117         4.61         1000       
   Water     5.58            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  34.3            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

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