ChemSpider 2D Image | (-)-secoisolariciresinol | C20H26O6

(-)-secoisolariciresinol

  • Molecular FormulaC20H26O6
  • Average mass362.417 Da
  • Monoisotopic mass362.172943 Da
  • ChemSpider ID58845
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-secoisolariciresinol
(2R,3R)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,4-butandiol [German] [ACD/IUPAC Name]
(2R,3R)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,4-butanediol [ACD/IUPAC Name]
(2R,3R)-2,3-Bis(4-hydroxy-3-méthoxybenzyl)-1,4-butanediol [French] [ACD/IUPAC Name]
(2R,3R)-2,3-Bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol
1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)- [ACD/Index Name]
29388-59-8 [RN]
secoisolariciresinol [Wiki]
Seco-iso-lariciresinol
(-)-rel-(R-(R,R))-2,3-Bis((4-hydroxy-3-methoxyphenyl)methyl)butane-1,4-diol
More...

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

M8QRJ7JEJH [DBID]
60372_FLUKA [DBID]
AIDS005043 [DBID]
AIDS-005043 [DBID]
CCRIS 7790 [DBID]
UNII:M8QRJ7JEJH [DBID]
UNII-M8QRJ7JEJH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 322.1±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.51
ACD/KOC (pH 5.5): 161.18
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.48
ACD/KOC (pH 7.4): 160.59
Polar Surface Area: 99 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 289.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-014  (Modified Grain method)
    Subcooled liquid VP: 6.55E-012 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):  24.63
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  847.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-019  atm-m3/mole
   Group Method:   1.41E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.713E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -17.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4972
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4113
   Biowin6 (MITI Non-Linear Model):   0.2429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3641
 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):  8.73E-010 Pa (6.55E-012 mm Hg)
  Log Koa (Koawin est  ): 20.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  3.15E+007 
   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 =  93.3503 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 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    :  897.6
      Log Koc:  2.953 

 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 = 0.747 (BCF = 5.579)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+016  hours   (4.644E+014 days)
    Half-Life from Model Lake : 1.216E+017  hours   (5.066E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.61e-007       2.75         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form