ChemSpider 2D Image | (2R,3R)-2,3-Bis(4-hydroxy-3,5-dimethoxybenzyl)-1,4-butanediol | C22H30O8

(2R,3R)-2,3-Bis(4-hydroxy-3,5-dimethoxybenzyl)-1,4-butanediol

  • Molecular FormulaC22H30O8
  • Average mass422.469 Da
  • Monoisotopic mass422.194061 Da
  • ChemSpider ID8177924
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-2,3-Bis(4-hydroxy-3,5-dimethoxybenzyl)-1,4-butandiol [German] [ACD/IUPAC Name]
(2R,3R)-2,3-Bis(4-hydroxy-3,5-dimethoxybenzyl)-1,4-butanediol [ACD/IUPAC Name]
(2R,3R)-2,3-Bis(4-hydroxy-3,5-diméthoxybenzyl)-1,4-butanediol [French] [ACD/IUPAC Name]
1,4-Butanediol, 2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-, (2R,3R)- [ACD/Index Name]
(2R,3R)-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butane-1,4-diol
1002106-91-3 [RN]
55-dimethoxysecoisolariciresinol
75679-29-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 660.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 353.0±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.39
    ACD/KOC (pH 5.5): 100.28
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.37
    ACD/KOC (pH 7.4): 99.92
    Polar Surface Area: 118 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 337.6±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) =  2.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  577.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  248.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.19E-016  (Modified Grain method)
        Subcooled liquid VP: 1.94E-013 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):  20.89
           log Kow used: 2.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  218.68 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.51E-022  atm-m3/mole
       Group Method:   9.30E-022  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.913E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.37  (KowWin est)
      Log Kaw used:  -19.843  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.213
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.7325
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3161  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7479  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6075
       Biowin6 (MITI Non-Linear Model):   0.3950
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7518
     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):  2.59E-011 Pa (1.94E-013 mm Hg)
      Log Koa (Koawin est  ): 22.213
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.16E+005 
           Octanol/air (Koa) model:  4.01E+009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 221.4379 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.580 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9160
          Log Koc:  3.962 
    
     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 = 0.477 (BCF = 2.998)
           log Kow used: 2.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.51E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.429E+018  hours   (1.429E+017 days)
        Half-Life from Model Lake :  3.74E+019  hours   (1.558E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.78  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.68  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       2.3e-008        1.16         1000       
       Water     17.4            900          1000       
       Soil      82.4            1.8e+003     1000       
       Sediment  0.114           8.1e+003     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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