ChemSpider 2D Image | (-)-dihydroguaiaretic acid | C20H26O4

(-)-dihydroguaiaretic acid

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID9777131

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-dihydroguaiaretic acid
124649-78-1 [RN]
4,4'-[(2R,3R)-2,3-Dimethyl-1,4-butandiyl]bis(2-methoxyphenol) [German] [ACD/IUPAC Name]
4,4'-[(2R,3R)-2,3-Dimethyl-1,4-butanediyl]bis(2-methoxyphenol) [ACD/IUPAC Name]
4,4'-[(2R,3R)-2,3-Diméthyl-1,4-butanediyl]bis(2-méthoxyphénol) [French] [ACD/IUPAC Name]
4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
Phenol, 4,4'-[(2R,3R)-2,3-dimethyl-1,4-butanediyl]bis[2-methoxy- [ACD/Index Name]
121209-88-9 [RN]
4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
66322-34-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G8DW2Y2JBT [DBID]
UNII:G8DW2Y2JBT [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 488.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 249.1±27.3 °C
    Index of Refraction: 1.564
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 561.30
    ACD/KOC (pH 5.5): 3232.00
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 559.52
    ACD/KOC (pH 7.4): 3221.77
    Polar Surface Area: 59 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 294.6±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.58E-008 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):  0.2688
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-014  atm-m3/mole
   Group Method:   1.07E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.653E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1950
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0862
   Biowin6 (MITI Non-Linear Model):   0.0456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1126
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0130 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.628E+005
      Log Koc:  5.420 

 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 = 3.339 (BCF = 2185)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.946E+007  hours   (4.144E+006 days)
    Half-Life from Model Lake : 1.085E+009  hours   (4.521E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00251         3.06         1000       
   Water     6.9             900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  26.8            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

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