ChemSpider 2D Image | 4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one | C16H16O6

4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID424032

More details:

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

133164-11-1 [RN]
2643-85-8 [RN]
4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
4-(2,3-Dihydroxy-3-méthylbutoxy)-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one
4-(2,3-Dihydroxy-3-methyl-butoxy)-furo[3,2-g]chromen-7-one
4-(2,3-DIHYDROXY-3-METHYLBUTOXY)FURO[3,2-G]CHROMEN-7-ONE
7H-Furo[3,2-g][1]benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)- [ACD/Index Name]
24724-52-5 [RN]
More...

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

AG-690/36538008 [DBID]
AIDS104944 [DBID]
AIDS-104944 [DBID]
BAS 00704766 [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: 544.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.0±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.70
ACD/KOC (pH 5.5): 202.45
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.70
ACD/KOC (pH 7.4): 202.45
Polar Surface Area: 89 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 219.5±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  2565
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7850.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -10.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8831
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6082
   Biowin6 (MITI Non-Linear Model):   0.4182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 11.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9096 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.6
      Log Koc:  1.064 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+009  hours   (1.596E+008 days)
    Half-Life from Model Lake :  4.18E+010  hours   (1.742E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00338         2.53         1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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