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]
5,5'-Dimethoxysecoisolariciresinol
55-dimethoxysecoisolariciresinol
75679-29-7 [RN]

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

    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

    Click to predict properties on the Chemicalize site


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