ChemSpider 2D Image | 5-Allyl-5'-(2,3-dihydroxypropyl)-2,2'-biphenyldiol | C18H20O4

5-Allyl-5'-(2,3-dihydroxypropyl)-2,2'-biphenyldiol

  • Molecular FormulaC18H20O4
  • Average mass300.349 Da
  • Monoisotopic mass300.136169 Da
  • ChemSpider ID4477558

More details:

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

[1,1'-Biphenyl]-2,2'-diol, 5-(2,3-dihydroxypropyl)-5'-(2-propen-1-yl)- [ACD/Index Name]
5-Allyl-5'-(2,3-dihydroxypropyl)-2,2'-biphenyldiol [German] [ACD/IUPAC Name]
5-Allyl-5'-(2,3-dihydroxypropyl)-2,2'-biphenyldiol [ACD/IUPAC Name]
5-Allyl-5'-(2,3-dihydroxypropyl)-2,2'-biphényldiol [French] [ACD/IUPAC Name]
[93673-81-5] [RN]
5-(2,3-DIHYDROXYPROPYL)-5'-ALLYLBIPHENYL-2,2'-DIOL
93673-81-5 [RN]
Magnolignan A
MagnolignanA
MFCD26406162

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 518.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 244.5±23.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.60
    ACD/KOC (pH 5.5): 282.03
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.36
    ACD/KOC (pH 7.4): 278.37
    Polar Surface Area: 81 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 240.7±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-013  (Modified Grain method)
    Subcooled liquid VP: 6.32E-011 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):  100.1
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2065.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.547E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2630
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2245
   Biowin6 (MITI Non-Linear Model):   0.0934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0865
 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):  8.43E-009 Pa (6.32E-011 mm Hg)
  Log Koa (Koawin est  ): 18.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  356 
       Octanol/air (Koa) model:  4.69E+005 
   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 = 101.2499 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1556
      Log Koc:  3.192 

 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 = 1.054 (BCF = 11.33)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.004E+013  hours   (2.502E+012 days)
    Half-Life from Model Lake :  6.55E+014  hours   (2.729E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       5.82e-006       2.28         1000       
   Water     16.6            360          1000       
   Soil      83              720          1000       
   Sediment  0.349           3.24e+003    0          
     Persistence Time: 777 hr

    Click to predict properties on the Chemicalize site


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