ChemSpider 2D Image | 4-O-Methylhonokiol | C19H20O2

4-O-Methylhonokiol

  • Molecular FormulaC19H20O2
  • Average mass280.361 Da
  • Monoisotopic mass280.146332 Da
  • ChemSpider ID136692

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(1,1'-Biphenyl)-2-ol, 4'-methoxy-3',5-di-2-propenyl-
[1,1'-Biphenyl]-2-ol, 4'-methoxy-3',5-di-2-propen-1-yl- [ACD/Index Name]
3',5-Diallyl-4'-methoxy-2-biphenylol [ACD/IUPAC Name]
3',5-Diallyl-4'-methoxy-2-biphenylol [German] [ACD/IUPAC Name]
3',5-Diallyl-4'-méthoxy-2-biphénylol [French] [ACD/IUPAC Name]
4'-methoxy-3',5-di(prop-2-en-1-yl)biphenyl-2-ol
4-methoxyhonokiol
4'-O-Methylhonokiol
4-O-Methylhonokiol [Wiki]
68592-15-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC293101 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 396.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 176.2±9.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2195.91
    ACD/KOC (pH 5.5): 8580.62
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2189.16
    ACD/KOC (pH 7.4): 8554.25
    Polar Surface Area: 29 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 266.0±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) =  6.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  411.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  151.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.6E-008  (Modified Grain method)
        Subcooled liquid VP: 8.92E-007 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):  0.3434
           log Kow used: 6.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.16426 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.35E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.942E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.14  (KowWin est)
      Log Kaw used:  -6.660  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.800
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9711
       Biowin2 (Non-Linear Model)     :   0.9657
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4282  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1130
       Biowin6 (MITI Non-Linear Model):   0.0433
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2420
     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):  0.000119 Pa (8.92E-007 mm Hg)
      Log Koa (Koawin est  ): 12.800
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0252 
           Octanol/air (Koa) model:  1.55 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.477 
           Mackay model           :  0.669 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 103.1607 E-12 cm3/molecule-sec
          Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.244 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
          Half-Life =     0.477 Days (at 7E11 mol/cm3)
          Half-Life =     11.460 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.502E+005
          Log Koc:  5.398 
    
     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 = 4.031 (BCF = 1.074e+004)
           log Kow used: 6.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.832E+005  hours   (7635 days)
        Half-Life from Model Lake : 1.999E+006  hours   (8.33E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.67  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.90  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       0.0193          2.04         1000       
       Water     3.23            900          1000       
       Soil      39.8            1.8e+003     1000       
       Sediment  56.9            8.1e+003     0          
         Persistence Time: 2.96e+003 hr
    
    
    
    
                        

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