ChemSpider 2D Image | 1-[(1R,2R,3R)-2-(3,5-Dihydroxy-phenyl)-4,6-dihydroxy-3-(4-hydroxy-phenyl)-indan-1-yl]-1-(4-hydroxy-phenyl)-methanone | C28H22O7

1-[(1R,2R,3R)-2-(3,5-Dihydroxy-phenyl)-4,6-dihydroxy-3-(4-hydroxy-phenyl)-indan-1-yl]-1-(4-hydroxy-phenyl)-methanone

  • Molecular FormulaC28H22O7
  • Average mass470.470 Da
  • Monoisotopic mass470.136566 Da
  • ChemSpider ID425063
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(1R,2R,3R)-2-(3,5-Dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl](4-hydroxyphenyl)methanon [German] [ACD/IUPAC Name]
[(1R,2R,3R)-2-(3,5-Dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl](4-hydroxyphenyl)methanone [ACD/IUPAC Name]
[(1R,2R,3R)-2-(3,5-Dihydroxyphényl)-4,6-dihydroxy-3-(4-hydroxyphényl)-2,3-dihydro-1H-indén-1-yl](4-hydroxyphényl)méthanone [French] [ACD/IUPAC Name]
1-[(1R,2R,3R)-2-(3,5-Dihydroxy-phenyl)-4,6-dihydroxy-3-(4-hydroxy-phenyl)-indan-1-yl]-1-(4-hydroxy-phenyl)-methanone
Methanone, [(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-2,3-dihydro-4,6-dihydroxy-3-(4-hydroxyphenyl)-1H-inden-1-yl](4-hydroxyphenyl)- [ACD/Index Name]
Caraphenol C

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

AIDS106434 [DBID]
AIDS-106434 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 769.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 432.8±29.4 °C
Index of Refraction: 1.751
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 353.52
ACD/KOC (pH 5.5): 2318.99
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 271.75
ACD/KOC (pH 7.4): 1782.57
Polar Surface Area: 138 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 83.3±3.0 dyne/cm
Molar Volume: 314.5±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-022  (Modified Grain method)
    Subcooled liquid VP: 6.98E-019 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):  1.404
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -25.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4204
   Biowin2 (Non-Linear Model)     :   0.9478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1051
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2874
 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):  9.31E-017 Pa (6.98E-019 mm Hg)
  Log Koa (Koawin est  ): 29.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+010 
       Octanol/air (Koa) model:  1.16E+017 
   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 = 478.1663 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.106 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   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    :  1.028E+005
      Log Koc:  5.012 

 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 = 1.594 (BCF = 39.29)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.096E+024  hours   (8.732E+022 days)
    Half-Life from Model Lake : 2.286E+025  hours   (9.526E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.49e-008       0.321        1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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