ChemSpider 2D Image | glycyrol | C21H18O6

glycyrol

  • Molecular FormulaC21H18O6
  • Average mass366.364 Da
  • Monoisotopic mass366.110352 Da
  • ChemSpider ID4478245

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23013-84-5 [RN]
3,9-Dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-on [German] [ACD/IUPAC Name]
3,9-Dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-one [ACD/IUPAC Name]
3,9-Dihydroxy-1-méthoxy-2-(3-méthyl-2-butén-1-yl)-6H-[1]benzofuro[3,2-c]chromén-6-one [French] [ACD/IUPAC Name]
3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromen-6-one
3,9-Dihydroxy-1-methoxy-2-(3-methyl-but-2-enyl)-benzofuro[3,2-c][1]benzopyran-6-one
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-butenyl)-
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
glycyrol
1,9-Dihydroxy-3-methoxy-2-prenylcoumestan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS095929 [DBID]
AIDS-095929 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2277.13
ACD/KOC (pH 5.5): 8802.22
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1989.66
ACD/KOC (pH 7.4): 7690.98
Polar Surface Area: 89 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 267.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  8.063
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.098E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2974
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4694
   Biowin6 (MITI Non-Linear Model):   0.1765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7097
 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):  2.57E-009 Pa (1.93E-011 mm Hg)
  Log Koa (Koawin est  ): 18.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  4.71E+005 
   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 = 327.7156 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.499 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   169.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.765 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.138E+004
      Log Koc:  4.711 

 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 = 2.335 (BCF = 216.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+013  hours   (4.207E+011 days)
    Half-Life from Model Lake : 1.101E+014  hours   (4.589E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       5.76e-005       0.135        1000       
   Water     11.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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