ChemSpider 2D Image | bavachalcone | C21H22O4

bavachalcone

  • Molecular FormulaC21H22O4
  • Average mass338.397 Da
  • Monoisotopic mass338.151794 Da
  • ChemSpider ID4479431

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[2-Hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2-Hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2-Hydroxy-4-méthoxy-5-(3-méthyl-2-butén-1-yl)phényl]-3-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[2-Hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
20784-60-5 [RN]
2-Propen-1-one, 1-[2-hydroxy-4-methoxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
4'-O-Methylbroussochalcone B
bavachalcone
(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
[20784-60-5] [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 552.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 194.9±23.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4705.25
    ACD/KOC (pH 5.5): 14755.34
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2427.89
    ACD/KOC (pH 7.4): 7613.69
    Polar Surface Area: 67 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 286.4±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.77E-009 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):  0.2492
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.354 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.949E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0115
   Biowin2 (Non-Linear Model)     :   0.9163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3700
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  7.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.9556 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 311.6156 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.926 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.713 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.591 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+005
      Log Koc:  5.061 

 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 = 3.009 (BCF = 1021)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+009  hours   (6.748E+007 days)
    Half-Life from Model Lake : 1.767E+010  hours   (7.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00149         0.357        1000       
   Water     3.77            900          1000       
   Soil      47.5            1.8e+003     1000       
   Sediment  48.7            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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