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ChemSpider 2D Image | magnone B | C23H28O8

magnone B

  • Molecular FormulaC23H28O8
  • Average mass432.464 Da
  • Monoisotopic mass432.178406 Da
  • ChemSpider ID8043141

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3,4-Dimethoxyphenyl)[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)tetrahydro-3-furanyl]methanon [German] [ACD/IUPAC Name]
(3,4-Dimethoxyphenyl)[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)tetrahydro-3-furanyl]methanone [ACD/IUPAC Name]
(3,4-Diméthoxyphényl)[(3R,4R,5S)-4-(hydroxyméthyl)-5-(3,4,5-triméthoxyphényl)tétrahydro-3-furanyl]méthanone [French] [ACD/IUPAC Name]
magnone B
Methanone, (3,4-dimethoxyphenyl)[(3R,4R,5S)-tetrahydro-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-3-furanyl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL514839/
METHANONE,(3,4-DIMETHOXYPHENYL)[(3R,4R,5S)- TETRAHYDRO-4-(HYDROXYMETHYL)-5-(3,4,5- TRIMETHOXYPHENYL)-3-FURANYL]-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 197.8±23.6 °C
Index of Refraction: 1.546
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.24
ACD/KOC (pH 5.5): 399.38
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.24
ACD/KOC (pH 7.4): 399.38
Polar Surface Area: 93 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 359.5±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-014  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  360.9
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -17.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0194
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0817  (months      )
   Biowin4 (Primary Survey Model) :   3.7069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8094
   Biowin6 (MITI Non-Linear Model):   0.4383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3527
 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):  1.84E-009 Pa (1.38E-011 mm Hg)
  Log Koa (Koawin est  ): 19.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+003 
       Octanol/air (Koa) model:  5.31E+006 
   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 = 243.1799 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 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    :  1957
      Log Koc:  3.292 

 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 = -1.075 (BCF = 0.08406)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.817E+016  hours   (1.59E+015 days)
    Half-Life from Model Lake : 4.164E+017  hours   (1.735E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.9e-008        1.06         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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