ChemSpider 2D Image | obtusafuran | C16H16O3

obtusafuran

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID4473645

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-6-Methoxy-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-5-ol [ACD/IUPAC Name]
(2R,3R)-6-Methoxy-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-5-ol [German] [ACD/IUPAC Name]
(2R,3R)-6-Méthoxy-3-méthyl-2-phényl-2,3-dihydro-1-benzofuran-5-ol [French] [ACD/IUPAC Name]
5-Benzofuranol, 2,3-dihydro-6-methoxy-3-methyl-2-phenyl-, (2R,3R)- [ACD/Index Name]
obtusafuran
(2R,3R)-5-hydroxy-6-methoxy-3-methyl-2-phenyl-2,3-dihydrobenzofuran
21008-39-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454468/

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

ghl.PDMitscherleg0.258 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from <ital>Dalbergia louveli</ital>, it exhibits antiplasmodial activity. ChEBI CHEBI:66804
      A member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from Dalbergia louveli, it exhibits antiplasmodial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66804, CHEBI:66804

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 182.4±27.9 °C
Index of Refraction: 1.592
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.58
ACD/KOC (pH 5.5): 1618.48
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.42
ACD/KOC (pH 7.4): 1617.27
Polar Surface Area: 39 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 216.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-007  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  10.08
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1879
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4432
   Biowin6 (MITI Non-Linear Model):   0.4170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6156
 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):  0.000921 Pa (6.91E-006 mm Hg)
  Log Koa (Koawin est  ): 12.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00326 
       Octanol/air (Koa) model:  0.479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.207 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9798 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.7E+004
      Log Koc:  4.230 

 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 = 2.307 (BCF = 202.8)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.189E+006  hours   (3.829E+005 days)
    Half-Life from Model Lake : 1.002E+008  hours   (4.177E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00083         1.21         1000       
   Water     11.2            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.13            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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