ChemSpider 2D Image | (2Z)-1-(5,7-Dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-hydroxy-3-phenyl-2-propen-1-one | C22H22O5

(2Z)-1-(5,7-Dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-hydroxy-3-phenyl-2-propen-1-one

  • Molecular FormulaC22H22O5
  • Average mass366.407 Da
  • Monoisotopic mass366.146729 Da
  • ChemSpider ID8265843

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1-(5,7-Dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-hydroxy-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2Z)-1-(5,7-Dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-hydroxy-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2Z)-1-(5,7-Diméthoxy-2,2-diméthyl-2H-chromén-6-yl)-3-hydroxy-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-hydroxy-3-phenyl-, (2Z)- [ACD/Index Name]
(2Z)-1-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-hydroxy-3-phenylprop-2-en-1-one
74517-75-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509929/
praecansone B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 201.0±23.6 °C
Index of Refraction: 1.585
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 430.76
ACD/KOC (pH 5.5): 2673.17
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 389.86
ACD/KOC (pH 7.4): 2419.33
Polar Surface Area: 65 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 308.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2E-010 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):  0.5845
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0786
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1625  (months      )
   Biowin4 (Primary Survey Model) :   3.5091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6238
   Biowin6 (MITI Non-Linear Model):   0.2762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1165
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 17.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  3.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.5662 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.595 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2554
      Log Koc:  3.407 

 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 = 2.000 (BCF = 99.89)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+011  hours   (7.129E+009 days)
    Half-Life from Model Lake : 1.867E+012  hours   (7.777E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000174        0.781        1000       
   Water     7.48            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  9.3             1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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