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Search term: FOTJCHDOHQQDLC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-[(2S)-3-(3,5-Dihydroxyphenyl)-2-hydroxypropyl]-1,3,5-benzenetriol | C15H16O6

2-[(2S)-3-(3,5-Dihydroxyphenyl)-2-hydroxypropyl]-1,3,5-benzenetriol

  • Molecular FormulaC15H16O6
  • Average mass292.284 Da
  • Monoisotopic mass292.094696 Da
  • ChemSpider ID9983131

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3,5-Benzenetriol, 2-[(2S)-3-(3,5-dihydroxyphenyl)-2-hydroxypropyl]- [ACD/Index Name]
2-[(2S)-3-(3,5-Dihydroxyphenyl)-2-hydroxypropyl]-1,3,5-benzenetriol [ACD/IUPAC Name]
2-[(2S)-3-(3,5-Dihydroxyphényl)-2-hydroxypropyl]-1,3,5-benzènetriol [French] [ACD/IUPAC Name]
2-[(2S)-3-(3,5-Dihydroxyphenyl)-2-hydroxypropyl]-1,3,5-benzoltriol [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 594.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 290.0±16.1 °C
Index of Refraction: 1.732
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.41
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.77
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 38.69
Polar Surface Area: 121 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 90.8±3.0 dyne/cm
Molar Volume: 189.5±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-013  (Modified Grain method)
    Subcooled liquid VP: 7.82E-011 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):  1.323e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1818.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-028  atm-m3/mole
   Group Method:   1.41E-028  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -25.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4555
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2039
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4859
 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):  1.04E-008 Pa (7.82E-011 mm Hg)
  Log Koa (Koawin est  ): 27.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  288 
       Octanol/air (Koa) model:  3.1E+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 = 213.4102 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  2.185E+004
      Log Koc:  4.340 

 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 = -0.356 (BCF = 0.4406)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-028 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.099E+024  hours   (2.958E+023 days)
    Half-Life from Model Lake : 7.744E+025  hours   (3.227E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.96e-017       1.2          1000       
   Water     31.7            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 631 hr

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