ChemSpider 2D Image | (3R)-vestitone | C16H14O5

(3R)-vestitone

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID388441

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-vestitone
(3R)-2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
(3R)-7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(3R)-7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(3R)-7-Hydroxy-3-(2-hydroxy-4-méthoxyphényl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
158112-50-6 [RN]
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-, (3R)- [ACD/Index Name]
vestitone
(-)-vestitone
(3R)-vestitol
More...

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

158112-50-6; 66211-83-4 [DBID]
C00786 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 498.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 188.8±22.2 °C
Index of Refraction: 1.638
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.70
ACD/KOC (pH 5.5): 679.48
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 41.06
ACD/KOC (pH 7.4): 437.98
Polar Surface Area: 76 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 208.8±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-008 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):  503.1
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1952.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.493E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -15.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1682
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5568
   Biowin6 (MITI Non-Linear Model):   0.4890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1081
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 17.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  1.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.4220 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2871
      Log Koc:  3.458 

 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 = 0.306 (BCF = 2.021)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.505E+013  hours   (3.127E+012 days)
    Half-Life from Model Lake : 8.187E+014  hours   (3.411E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       7.35e-009       1.12         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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