2-(2-Hydroxy-2-propanyl)-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol

Molecular FormulaC₂₀H₁₈O₆
Average mass354.353 Da
Monoisotopic mass354.110352 Da
ChemSpider ID546354

More details:

Names and Synonyms
Database ID(s)

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

2-(1-Hydroxy-1-methylethyl)-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11ah)-diol

2-(2-Hydroxy-2-propanyl)-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromen-6a,9(11aH)-diol [German] [ACD/IUPAC Name]

2-(2-Hydroxy-2-propanyl)-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol [ACD/IUPAC Name]

2-(2-Hydroxy-2-propanyl)-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromène-6a,9(11aH)-diol [French] [ACD/IUPAC Name]

6H-Benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6a,9(11aH)-diol, 2-(1-hydroxy-1-methylethyl)- [ACD/Index Name]

2-(1-Hydroxy-1-methylethyl)-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6a,9(11aH)-diol, 9CI

6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0??,???.0?,?.0???,???]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

78873-52-6 [RN]

Glyceofuran

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

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Spectroscopy
- Lambda Max:
  
  362 FooDB FDB012378
Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  181 °C (Decomposes) FooDB FDB012378
- Experimental Optical Rotation:
  
  -242 FooDB FDB012378
Gas Chromatography
- Retention Index (Kovats):
  
  2819 (estimated with error: 174) NIST Spectra mainlib_77860

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

Density:	1.5±0.1 g/cm³
Boiling Point:	573.0±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization:	90.3±3.0 kJ/mol
Flash Point:	300.3±30.1 °C
Index of Refraction:	1.714
Molar Refractivity:	93.1±0.3 cm³
#H bond acceptors:	6
#H bond donors:	3
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	1.75
ACD/LogD (pH 5.5):	1.94
ACD/BCF (pH 5.5):	17.46
ACD/KOC (pH 5.5):	269.54
ACD/LogD (pH 7.4):	1.93
ACD/BCF (pH 7.4):	17.29
ACD/KOC (pH 7.4):	266.98
Polar Surface Area:	92 Å²
Polarizability:	36.9±0.5 10^-24cm³
Surface Tension:	72.7±3.0 dyne/cm
Molar Volume:	237.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-013  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  128.5
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.3 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 :   8.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -15.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5906
   Biowin2 (Non-Linear Model)     :   0.4839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9320  (months      )
   Biowin4 (Primary Survey Model) :   3.2235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3079
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2143
 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):  4.13E-009 Pa (3.1E-011 mm Hg)
  Log Koa (Koawin est  ): 18.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  726 
       Octanol/air (Koa) model:  2.9E+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 = 451.8840 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.042 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  652
      Log Koc:  2.814 

 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 = 1.317 (BCF = 20.74)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+014  hours   (5.334E+012 days)
    Half-Life from Model Lake : 1.396E+015  hours   (5.818E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       1.95e-006       0.568        1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

Click to predict properties on the Chemicalize site

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2-(2-Hydroxy-2-propanyl)-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol

More details:

Lambda Max:

Experimental Melting Point:

Experimental Optical Rotation:

Retention Index (Kovats):

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