ChemSpider 2D Image | (-)-Glycinol | C15H12O5

(-)-Glycinol

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID114790
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-Glycinol
(6aS,11aS)-6H-[1]Benzofuro[3,2-c]chromen-3,6a,9(11aH)-triol [German] [ACD/IUPAC Name]
(6aS,11aS)-6H-[1]Benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol [ACD/IUPAC Name]
(6aS,11aS)-6H-[1]Benzofuro[3,2-c]chromène-3,6a,9(11aH)-triol [French] [ACD/IUPAC Name]
(6aS-cis)-6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triol
6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triol, (6aS-cis)-
6H-Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol, (6aS,11aS)- [ACD/Index Name]
Glycinol (pterocarpan) [Wiki]
(6aS,11aS)-3,6a,9-Trihydroxypterocarpan
(6aS,11aS)-6,11a-dihydro-[1]benzoxolo[3,2-c]chromene-3,6a,9-triol
More...

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

C01263 [DBID]
CHEBI:15649 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 527.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.5±30.1 °C
Index of Refraction: 1.748
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.66
ACD/KOC (pH 5.5): 149.48
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.52
ACD/KOC (pH 7.4): 146.67
Polar Surface Area: 79 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 88.6±3.0 dyne/cm
Molar Volume: 171.0±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  1.931e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9881.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.920E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -17.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5480
   Biowin6 (MITI Non-Linear Model):   0.4767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3598
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 18.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  7.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.8504 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  812.5
      Log Koc:  2.910 

 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 = 0.250 (BCF = 1.776)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.489E+015  hours   (3.12E+014 days)
    Half-Life from Model Lake :  8.17E+016  hours   (3.404E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.08e-010       1.02         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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