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

    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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