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ChemSpider 2D Image | dichamanetin | C29H24O6

dichamanetin

  • Molecular FormulaC29H24O6
  • Average mass468.497 Da
  • Monoisotopic mass468.157288 Da
  • ChemSpider ID9894419

More details:

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

4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl- [ACD/Index Name]
5,7-Dihydroxy-6,8-bis(2-hydroxybenzyl)-2-phenyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-6,8-bis(2-hydroxybenzyl)-2-phenyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-6,8-bis(2-hydroxybenzyl)-2-phényl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
dichamanetin
(±)-dichamanetin
58779-09-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 759.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 258.3±26.4 °C
Index of Refraction: 1.694
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19333.13
ACD/KOC (pH 5.5): 40552.44
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 9275.62
ACD/KOC (pH 7.4): 19456.21
Polar Surface Area: 107 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 340.5±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-018  (Modified Grain method)
    Subcooled liquid VP: 1.32E-015 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):  0.02292
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -21.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3639
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1811  (months      )
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1064
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4078
 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):  1.76E-013 Pa (1.32E-015 mm Hg)
  Log Koa (Koawin est  ): 27.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+007 
       Octanol/air (Koa) model:  3.76E+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 = 249.4422 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 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    :  5.463E+007
      Log Koc:  7.737 

 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 = 3.217 (BCF = 1647)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.237E+019  hours   (2.182E+018 days)
    Half-Life from Model Lake : 5.713E+020  hours   (2.38E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       9.15e-008       1.03         1000       
   Water     2.02            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  50.1            1.3e+004     0          
     Persistence Time: 5.5e+003 hr

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