ChemSpider 2D Image | LICARIN B | C20H20O4

LICARIN B

  • Molecular FormulaC20H20O4
  • Average mass324.370 Da
  • Monoisotopic mass324.136169 Da
  • ChemSpider ID4945284

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-Licarin-B
1,3-Benzodioxole, 5-[(2R,3R)-2,3-dihydro-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2-benzofuranyl]- [ACD/Index Name]
5-{(2R,3R)-7-Methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-{(2R,3R)-7-Methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-1,3-benzodioxole [ACD/IUPAC Name]
5-{(2R,3R)-7-Méthoxy-3-méthyl-5-[(1E)-1-propén-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-1,3-benzodioxole [French] [ACD/IUPAC Name]
5-{(2R,3R)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-1,3-benzodioxole
51020-87-2 [RN]
LICARIN B
(-)-LICARIN B
(-)-licarinb
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 428.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 131.4±35.6 °C
    Index of Refraction: 1.608
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1566.11
    ACD/KOC (pH 5.5): 6736.76
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1566.11
    ACD/KOC (pH 7.4): 6736.76
    Polar Surface Area: 37 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 269.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-006 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):  0.9748
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72407 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.687E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -5.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2169
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2115
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2815
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 9.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.00174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.6410 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 391.2410 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.074 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.684 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.465000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    23.289999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   100.227 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    70.856 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  655.2
      Log Koc:  2.816 

 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 = 2.867 (BCF = 737)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7175  hours   (299 days)
    Half-Life from Model Lake : 7.843E+004  hours   (3268 days)

 Removal In Wastewater Treatment:
    Total removal:              62.66  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0183          0.478        1000       
   Water     14.4            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  14.6            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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