ChemSpider 2D Image | Isobavachromene | C20H18O4

Isobavachromene

  • Molecular FormulaC20H18O4
  • Average mass322.354 Da
  • Monoisotopic mass322.120514 Da
  • ChemSpider ID4735333

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(5-Hydroxy-2,2-diméthyl-2H-chromén-6-yl)-3-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
2-Propen-1-one, 1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
52801-22-6 [RN]
Isobavachromene
(E)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxy-phenyl)-propenone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 535.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 193.7±23.6 °C
    Index of Refraction: 1.651
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3273.22
    ACD/KOC (pH 5.5): 11362.19
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1385.98
    ACD/KOC (pH 7.4): 4811.09
    Polar Surface Area: 67 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 256.3±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  1.414
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -11.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.5794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5764
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 16.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  9.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.3720 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 280.0320 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.765 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.501 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   523.885 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   392.914 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.892E+004
      Log Koc:  4.770 

 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 = 2.416 (BCF = 260.4)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+010  hours   (4.983E+008 days)
    Half-Life from Model Lake : 1.305E+011  hours   (5.436E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.000162        0.837        1000       
   Water     7.44            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  23              8.1e+003     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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