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ChemSpider 2D Image | 4-[3-(2,4-Dihydroxyphenyl)-3-hydroxypropyl]-1,2-benzenediol | C15H16O5

4-[3-(2,4-Dihydroxyphenyl)-3-hydroxypropyl]-1,2-benzenediol

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID115186

More details:






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

1,2-Benzenediol, 4-(3-(2,4-dihydroxyphenyl)-3-hydroxypropyl)-
1,2-Benzenediol, 4-[3-(2,4-dihydroxyphenyl)-3-hydroxypropyl]- [ACD/Index Name]
4-[3-(2,4-Dihydroxyphenyl)-3-hydroxypropyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[3-(2,4-Dihydroxyphényl)-3-hydroxypropyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[3-(2,4-Dihydroxyphenyl)-3-hydroxypropyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)propan-2-ol
108549-46-8 [RN]
Quracol B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 283.3±23.3 °C
Index of Refraction: 1.700
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 65.58
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 64.56
Polar Surface Area: 101 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 79.3±3.0 dyne/cm
Molar Volume: 191.4±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  6359
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2750.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.975E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -21.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2927
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8992  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3415
   Biowin6 (MITI Non-Linear Model):   0.2307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6564
 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):  1.2E-007 Pa (9.02E-010 mm Hg)
  Log Koa (Koawin est  ): 23.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  9.75E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6136 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.378E+004
      Log Koc:  4.139 

 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 = 0.014 (BCF = 1.032)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.681E+020  hours   (1.117E+019 days)
    Half-Life from Model Lake : 2.925E+021  hours   (1.219E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       9.49e-014       1.21         1000       
   Water     25.6            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 683 hr




                    

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