ChemSpider 2D Image | 2,5,7-Trihydroxy-6-methyl-4-oxo-2-phenyl-8-chromanecarbaldehyde | C17H14O6

2,5,7-Trihydroxy-6-methyl-4-oxo-2-phenyl-8-chromanecarbaldehyde

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID8194072

More details:






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

149250-49-7 [RN]
2,5,7-Trihydroxy-6-methyl-4-oxo-2-phenyl-8-chromancarbaldehyd [German] [ACD/IUPAC Name]
2,5,7-Trihydroxy-6-methyl-4-oxo-2-phenyl-8-chromanecarbaldehyde [ACD/IUPAC Name]
2,5,7-Trihydroxy-6-méthyl-4-oxo-2-phényl-8-chromanecarbaldéhyde [French] [ACD/IUPAC Name]
2H-1-Benzopyran-8-carboxaldehyde, 3,4-dihydro-2,5,7-trihydroxy-6-methyl-4-oxo-2-phenyl- [ACD/Index Name]
3,4-Dihydro-2,5,7-trihydroxy-6-methyl-4-oxo-2-phenyl-2H-1-benzopyran-8-carboxaldehyde
8-Formyl-2,5,7-trihydroxy-6-methylflavanone
DESMAL

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

Density: 1.5±0.1 g/cm3
Boiling Point: 626.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 236.3±25.0 °C
Index of Refraction: 1.711
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 122.65
ACD/KOC (pH 5.5): 874.11
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.83
Polar Surface Area: 104 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 79.2±3.0 dyne/cm
Molar Volume: 208.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  176
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12374 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -14.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2517
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7998
   Biowin6 (MITI Non-Linear Model):   0.7052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1788
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 18.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  3.68E+005 
   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 = 219.8857 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  63.39
      Log Koc:  1.802 

 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 = 1.029 (BCF = 10.7)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.907E+013  hours   (1.211E+012 days)
    Half-Life from Model Lake : 3.172E+014  hours   (1.322E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       2.82e-006       1.17         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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