ChemSpider 2D Image | (-)-licarin A | C20H22O4

(-)-licarin A

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID4445140

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-licarin A
2-Methoxy-4-{(2S,3S)-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol [German] [ACD/IUPAC Name]
2-Methoxy-4-{(2S,3S)-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol [ACD/IUPAC Name]
2-Méthoxy-4-{(2S,3S)-7-méthoxy-3-méthyl-5-[(1E)-1-propén-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phénol [French] [ACD/IUPAC Name]
Licarin A
Phenol, 4-[(2S,3S)-2,3-dihydro-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2-benzofuranyl]-2-methoxy- [ACD/Index Name]
[23518-30-1] [RN]
23518-30-1 [RN]
2680-81-1 [RN]
2-methoxy-4-((2S,3S)-7-methoxy-3-methyl-5-((E)-prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10650 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 452.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 227.2±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 618.51
    ACD/KOC (pH 5.5): 3464.50
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 616.06
    ACD/KOC (pH 7.4): 3450.79
    Polar Surface Area: 48 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 281.2±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.2551
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.212E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -9.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1584
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4266
   Biowin6 (MITI Non-Linear Model):   0.2350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4601
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 15.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.9571 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 153.5571 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.135E+005
      Log Koc:  5.496 

 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 = 3.382 (BCF = 2408)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+008  hours   (9.069E+006 days)
    Half-Life from Model Lake : 2.374E+009  hours   (9.893E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000207        1.22         1000       
   Water     6.56            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  28.3            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

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