ChemSpider 2D Image | Ipriflavone | C18H16O3

Ipriflavone

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID3616

More details:



Featured data source



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

3521
35212-22-7 [RN]
3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one
4H-1-Benzopyran-4-one, 7-(1-methylethoxy)-3-phenyl- [ACD/Index Name]
7-Isopropoxy-3-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Isopropoxy-3-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
7-Isopropoxy-3-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Isopropoxy-3-phenylchromone
80BJ7WN25Z
Ipriflavona [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

381551_ALDRICH [DBID]
BRN 4754346 [DBID]
CCRIS 1920 [DBID]
D01338 [DBID]
FL 113 [DBID]
FL-113 [DBID]
MLS000069470 [DBID]
SMR000059060 [DBID]
TC 80 [DBID]
TC-80 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      None LKT Labs [I6068]
    • Target Organs:

      Immunologic Factors TargetMol T0309
    • Chemical Class:

      A member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteop orosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women. ChEBI CHEBI:31719
    • Bio Activity:

      AGE TargetMol T0309
      Anabolic; Zerenex Molecular [ZBioX-0461]
      Immunology/Inflammation TargetMol T0309

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

Density: 1.2±0.1 g/cm3
Boiling Point: 435.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 209.3±15.1 °C
Index of Refraction: 1.592
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 571.67
ACD/KOC (pH 5.5): 3274.67
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 571.67
ACD/KOC (pH 7.4): 3274.67
Polar Surface Area: 36 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 236.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 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):  24.29
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.795E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0543
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9484
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.000608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.0464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.6905 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.325000 E-17 cm3/molecule-sec
      Half-Life =     0.181 Days (at 7E11 mol/cm3)
      Half-Life =      4.348 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.1
      Log Koc:  2.026 

 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 = 1.840 (BCF = 69.23)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.976E+004  hours   (2073 days)
    Half-Life from Model Lake :  5.43E+005  hours   (2.262E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0304          0.829        1000       
   Water     17.3            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.784           8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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