ChemSpider 2D Image | Acuminatin | C21H24O4

Acuminatin

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID4945272
  • 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

(2R,3R)-2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran [German] [ACD/IUPAC Name]
(2R,3R)-2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-2,3-dihydro-1-benzofuran [ACD/IUPAC Name]
(2R,3R)-2-(3,4-Diméthoxyphényl)-7-méthoxy-3-méthyl-5-[(1E)-1-propén-1-yl]-2,3-dihydro-1-benzofurane [French] [ACD/IUPAC Name]
41744-39-2 [RN]
Acuminatin
Benzofuran, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-[(1E)-1-propen-1-yl]-, (2R,3R)- [ACD/Index Name]
JA2WFP75V2
(+)-Acuminatin
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran
Benzofuran, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-(1-propenyl)-, (2R-(2α,3β,5(E)))-
More...
  • Miscellaneous
    • Chemical Class:

      A neolignan that is 5-[(1<stereo>E</stereo>)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. ChEBI CHEBI:132649
      A neolignan that is 5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran carrying additional 3,4-dimethoxyphenyl, methyl and methoxy substituents at positions 2, 3 and 7 respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132649

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

Density: 1.1±0.1 g/cm3
Boiling Point: 438.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 119.0±35.6 °C
Index of Refraction: 1.569
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 513.26
ACD/KOC (pH 5.5): 3031.54
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.26
ACD/KOC (pH 7.4): 3031.54
Polar Surface Area: 37 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 306.7±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.1165
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0052665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1678
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1396  (months      )
   Biowin4 (Primary Survey Model) :   3.5965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5163
   Biowin6 (MITI Non-Linear Model):   0.3249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4778
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 12.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.6553 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 163.2553 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.825 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.786 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]
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.057E+005
      Log Koc:  5.782 

 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 = 3.613 (BCF = 4101)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+005  hours   (1.625E+004 days)
    Half-Life from Model Lake : 4.254E+006  hours   (1.773E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.00759         1.17         1000       
   Water     4.16            1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  42.9            1.3e+004     0          
     Persistence Time: 3.76e+003 hr




                    

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