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Search term: (+)-larreatricin (Found by approved synonym)

ChemSpider 2D Image | Larreatricin | C18H20O3

Larreatricin

  • Molecular FormulaC18H20O3
  • Average mass284.350 Da
  • Monoisotopic mass284.141235 Da
  • ChemSpider ID10214453
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(+)-larreatricin
4,4'-[(2R,3R,4S,5R)-3,4-Dimethyltetrahydrofuran-2,5-diyl]diphenol [ACD/IUPAC Name]
4,4'-[(2R,3R,4S,5R)-3,4-Dimethyltetrahydrofuran-2,5-diyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(2R,3R,4S,5R)-3,4-Diméthyltétrahydrofurane-2,5-diyl]diphénol [French] [ACD/IUPAC Name]
Larreatricin
Phenol, 4,4'-[(2R,3R,4S,5R)-tetrahydro-3,4-dimethyl-2,5-furandiyl]bis- [ACD/Index Name]
(2R,3R,4S,5R)-2,5-bis(4-hydroxyphenyl)-3,4-dimethyltetrahydrofuran
(2R,3R,4S,5R)-2,5-di(4-hydroxyphenyl)-3,4-dimethyltetrahydrofuran
  • Miscellaneous
    • Chemical Class:

      An antiviral lignan isolated from the creosote bush, <ital>Larrea tridentata</ital>, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by 4-hydroxyphenyl groups at positions 2 and 5 (the 2<stereo>R</stereo>,3<stereo>R</stereo>,4<element>S</element>,5<stereo>R</stereo> stereoisomer). ChEBI CHEBI:67153
      An antiviral lignan isolated from the creosote bush, Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by 4-hydroxyphenyl groups at positions 2 and 5; (the 2R,3R ,4S,5R stereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67153

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 239.5±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.84
ACD/KOC (pH 5.5): 1769.01
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.21
ACD/KOC (pH 7.4): 1757.09
Polar Surface Area: 50 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 245.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  18.85
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.476E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4964
   Biowin2 (Non-Linear Model)     :   0.0665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0680
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0372
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 16.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  6.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2131 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.098E+004
      Log Koc:  4.707 

 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 = 2.442 (BCF = 276.5)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.403E+010  hours   (3.918E+009 days)
    Half-Life from Model Lake : 1.026E+012  hours   (4.274E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       6.77e-007       2.49         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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