ChemSpider 2D Image | 2-(7-Hydroxy-4-oxo-4H-chromen-3-yl)-3,3-bis(4-hydroxyphenyl)propanoic acid | C24H18O7

2-(7-Hydroxy-4-oxo-4H-chromen-3-yl)-3,3-bis(4-hydroxyphenyl)propanoic acid

  • Molecular FormulaC24H18O7
  • Average mass418.396 Da
  • Monoisotopic mass418.105255 Da
  • ChemSpider ID4589358

More details:

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

2-(7-Hydroxy-4-oxo-4H-chromen-3-yl)-3,3-bis(4-hydroxyphenyl)propanoic acid [ACD/IUPAC Name]
2-(7-Hydroxy-4-oxo-4H-chromen-3-yl)-3,3-bis(4-hydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-3-acetic acid, α-[bis(4-hydroxyphenyl)methyl]-7-hydroxy-4-oxo- [ACD/Index Name]
Acide 2-(7-hydroxy-4-oxo-4H-chromén-3-yl)-3,3-bis(4-hydroxyphényl)propanoïque [French] [ACD/IUPAC Name]
135101-74-5 [RN]
2-(7-hydroxy-4-oxochromen-3-yl)-3,3-bis(4-hydroxyphenyl)propanoic acid
4H-1-Benzopyran-3-aceticacid, a-[bis(4-hydroxyphenyl)methyl]-7-hydroxy-4-oxo-,(-)-
Lophiraic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 706.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 249.1±26.4 °C
Index of Refraction: 1.707
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 15.68
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 281.7±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-017  (Modified Grain method)
    Subcooled liquid VP: 3.61E-014 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):  30.66
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -23.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1619
   Biowin2 (Non-Linear Model)     :   0.9431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1904
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3193
 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):  4.81E-012 Pa (3.61E-014 mm Hg)
  Log Koa (Koawin est  ): 26.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+005 
       Octanol/air (Koa) model:  1.47E+014 
   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 = 235.5309 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.505E+004
      Log Koc:  4.875 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+022  hours   (5.448E+020 days)
    Half-Life from Model Lake : 1.426E+023  hours   (5.943E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       3.34e-011       0.889        1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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