ChemSpider 2D Image | 5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol | C16H18O4

5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol

  • Molecular FormulaC16H18O4
  • Average mass274.312 Da
  • Monoisotopic mass274.120514 Da
  • ChemSpider ID2342281

More details:

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

5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol [ACD/IUPAC Name]
5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol [German] [ACD/IUPAC Name]
5-[2-(3-Hydroxy-5-méthoxyphényl)éthyl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
67884-30-4 [RN]
Phenol, 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy- [ACD/Index Name]
3,3'-dihydroxy-5,4'-dimethoxybibenzyl
3',5-dihydroxy-3,4'-dimethoxydihydrostilbene
5-(3-hydroxy-5-methoxyphenethyl)-2-methoxyphenol
CID 3085362
Gigantol
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 228.4±27.3 °C
Index of Refraction: 1.595
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.63
ACD/KOC (pH 5.5): 1508.71
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.04
ACD/KOC (pH 7.4): 1496.38
Polar Surface Area: 59 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 227.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  46.83
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-014  atm-m3/mole
   Group Method:   1.86E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.388E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2217
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3537
   Biowin6 (MITI Non-Linear Model):   0.2208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3783
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 15.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  1.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2368 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.826E+004
      Log Koc:  4.451 

 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 = 2.137 (BCF = 137.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.214E+008  hours   (2.172E+007 days)
    Half-Life from Model Lake : 5.687E+009  hours   (2.37E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       7.9e-005        1.26         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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