ChemSpider 2D Image | 4-[3-(4-Hydroxy-3-methoxyphenyl)propyl]-2,3,5-trimethoxyphenol | C19H24O6

4-[3-(4-Hydroxy-3-methoxyphenyl)propyl]-2,3,5-trimethoxyphenol

  • Molecular FormulaC19H24O6
  • Average mass348.390 Da
  • Monoisotopic mass348.157288 Da
  • ChemSpider ID17238964

More details:

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4-[3-(4-Hydroxy-3-methoxyphenyl)propyl]-2,3,5-trimethoxyphenol [ACD/IUPAC Name]
4-[3-(4-Hydroxy-3-methoxyphenyl)propyl]-2,3,5-trimethoxyphenol [German] [ACD/IUPAC Name]
4-[3-(4-Hydroxy-3-méthoxyphényl)propyl]-2,3,5-triméthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-[3-(4-hydroxy-3-methoxyphenyl)propyl]-2,3,5-trimethoxy- [ACD/Index Name]
912957-28-9 [RN]
viscolin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 264.1±28.7 °C
Index of Refraction: 1.566
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.92
ACD/KOC (pH 5.5): 898.85
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.88
ACD/KOC (pH 7.4): 888.92
Polar Surface Area: 77 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 292.3±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-011  (Modified Grain method)
    Subcooled liquid VP: 4.44E-009 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):  5.721
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-016  atm-m3/mole
   Group Method:   1.73E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.281E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4503
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1598  (months      )
   Biowin4 (Primary Survey Model) :   3.5959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5576
   Biowin6 (MITI Non-Linear Model):   0.3714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7920
 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):  5.92E-007 Pa (4.44E-009 mm Hg)
  Log Koa (Koawin est  ): 17.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07 
       Octanol/air (Koa) model:  1.95E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3091 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.543E+005
      Log Koc:  5.744 

 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 = 2.045 (BCF = 110.9)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.317E+008  hours   (2.632E+007 days)
    Half-Life from Model Lake : 6.891E+009  hours   (2.871E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00206         1.24         1000       
   Water     9.39            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.941           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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