ChemSpider 2D Image | 5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-7-methoxy-, (2S-trans)- | C21H26O6

5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-7-methoxy-, (2S-trans)-

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID110820
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-[(2S,3R)-2-(3,4-Dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-propanol [ACD/IUPAC Name]
3-[(2S,3R)-2-(3,4-Dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-propanol [German] [ACD/IUPAC Name]
3-[(2S,3R)-2-(3,4-Diméthoxyphényl)-3-(hydroxyméthyl)-7-méthoxy-2,3-dihydro-1-benzofuran-5-yl]-1-propanol [French] [ACD/IUPAC Name]
5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-7-methoxy-, (2S,3R)- [ACD/Index Name]
5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-7-methoxy-, (2S-trans)-
127179-41-3 [RN]
2-(3',4'-Dimethoxyphenyl)-2,3-dihydro-3-hydroxymethyl-7-methoxybenzofuran-5-propan-1-ol
3',4-di-O-methylcedrusin
3',4-O-Dimethylcedrusin
4-O-Methyldihydrodehydrodiconiferyl alcohol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.7±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.50
ACD/KOC (pH 5.5): 382.86
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.50
ACD/KOC (pH 7.4): 382.86
Polar Surface Area: 77 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 311.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 2.59E-011 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):  6.782
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5237
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8168
   Biowin6 (MITI Non-Linear Model):   0.7962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0057
 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):  3.45E-009 Pa (2.59E-011 mm Hg)
  Log Koa (Koawin est  ): 15.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  869 
       Octanol/air (Koa) model:  1.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.3551 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1975
      Log Koc:  3.296 

 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 = 1.186 (BCF = 15.33)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+011  hours   (5.274E+009 days)
    Half-Life from Model Lake : 1.381E+012  hours   (5.754E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00313         1.44         1000       
   Water     12.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.544           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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