ChemSpider 2D Image | (5S)-4-[Hydroxy(phenyl)methyl]-5-methoxy-3-phenyl-2(5H)-furanone | C18H16O4

(5S)-4-[Hydroxy(phenyl)methyl]-5-methoxy-3-phenyl-2(5H)-furanone

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID9834113

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(5S)-4-[Hydroxy(phenyl)methyl]-5-methoxy-3-phenyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5S)-4-[Hydroxy(phenyl)methyl]-5-methoxy-3-phenyl-2(5H)-furanone [ACD/IUPAC Name]
(5S)-4-[Hydroxy(phényl)méthyl]-5-méthoxy-3-phényl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 4-(hydroxyphenylmethyl)-5-methoxy-3-phenyl-, (5S)- [ACD/Index Name]
(5S)-4-[hydroxy(phenyl)methyl]-5-methoxy-3-phenylfuran-2(5H)-one
gymnoascolide C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469414/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 200.5±23.6 °C
Index of Refraction: 1.626
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.40
ACD/KOC (pH 5.5): 631.90
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.40
ACD/KOC (pH 7.4): 631.90
Polar Surface Area: 56 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 230.8±5.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-011  (Modified Grain method)
    Subcooled liquid VP: 3.61E-009 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):  435
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1018.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.345E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8482
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8799  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4222
   Biowin6 (MITI Non-Linear Model):   0.2088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3585
 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):  4.81E-007 Pa (3.61E-009 mm Hg)
  Log Koa (Koawin est  ): 13.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8367 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.1
      Log Koc:  2.231 

 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 = 0.437 (BCF = 2.736)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.614E+009  hours   (3.589E+008 days)
    Half-Life from Model Lake : 9.397E+010  hours   (3.916E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.000631        0.288        1000       
   Water     20              360          1000       
   Soil      79.9            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 730 hr

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