ChemSpider 2D Image | 5-[2-(3,5-Dimethoxyphenyl)ethyl]-2-methoxyphenol | C17H20O4

5-[2-(3,5-Dimethoxyphenyl)ethyl]-2-methoxyphenol

  • Molecular FormulaC17H20O4
  • Average mass288.338 Da
  • Monoisotopic mass288.136169 Da
  • ChemSpider ID135158

More details:






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

5-[2-(3,5-Dimethoxyphenyl)ethyl]-2-methoxyphenol [ACD/IUPAC Name]
5-[2-(3,5-Dimethoxyphenyl)ethyl]-2-methoxyphenol [German] [ACD/IUPAC Name]
5-[2-(3,5-Diméthoxyphényl)éthyl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 5-(2-(3,5-dimethoxyphenyl)ethyl)-2-methoxy-
Phenol, 5-[2-(3,5-dimethoxyphenyl)ethyl]-2-methoxy- [ACD/Index Name]
1-(3,5-dimethoxy-phenyl)-2-(3'-hydroxy-4'-methoxy-phenyl)ethane
71135-71-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 212.5±27.3 °C
Index of Refraction: 1.562
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 296.22
ACD/KOC (pH 5.5): 2045.41
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 295.50
ACD/KOC (pH 7.4): 2040.46
Polar Surface Area: 48 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 253.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-006 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):  3.396
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   1.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2312
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4434
   Biowin6 (MITI Non-Linear Model):   0.3074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 13.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  7.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9264 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.46E+004
      Log Koc:  4.737 

 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 = 2.569 (BCF = 370.8)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.083E+004  hours   (3368 days)
    Half-Life from Model Lake : 8.819E+005  hours   (3.675E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0368          1.25         1000       
   Water     14.6            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  6.18            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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