ChemSpider 2D Image | 9-(2,3-Dihydroxy-3-methylbutoxy)-6H-[1,3]dioxolo[4,5-g]chromen-6-one | C15H16O7

9-(2,3-Dihydroxy-3-methylbutoxy)-6H-[1,3]dioxolo[4,5-g]chromen-6-one

  • Molecular FormulaC15H16O7
  • Average mass308.283 Da
  • Monoisotopic mass308.089600 Da
  • ChemSpider ID156323

More details:

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

6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one, 9-(2,3-dihydroxy-3-methylbutoxy)-
6H-1,3-Dioxolo[4,5-g][1]benzopyran-6-one, 9-(2,3-dihydroxy-3-methylbutoxy)- [ACD/Index Name]
9-(2,3-Dihydroxy-3-methylbutoxy)-6H-[1,3]dioxolo[4,5-g]chromen-6-on [German] [ACD/IUPAC Name]
9-(2,3-Dihydroxy-3-methylbutoxy)-6H-[1,3]dioxolo[4,5-g]chromen-6-one [ACD/IUPAC Name]
9-(2,3-Dihydroxy-3-méthylbutoxy)-6H-[1,3]dioxolo[4,5-g]chromén-6-one [French] [ACD/IUPAC Name]
9-(2,3-Dihydroxy-3-methylbutoxy)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-6-one
52146-70-0 [RN]
Sabandinol

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

AIDS139640 [DBID]
AIDS-139640 [DBID]
NCI60_017218 [DBID]
NSC649414 [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: 555.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 210.8±23.6 °C
Index of Refraction: 1.610
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.14
ACD/KOC (pH 5.5): 112.39
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.14
ACD/KOC (pH 7.4): 112.39
Polar Surface Area: 94 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 213.7±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) =  -2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 8.43E-010 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):  1e+006
       log Kow used: -2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.882E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2923
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4097
   Biowin6 (MITI Non-Linear Model):   0.1038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6049
 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):  1.12E-007 Pa (8.43E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.7 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 681.2651 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.304 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   101.600006 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.242 Min
   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    :  10
      Log Koc:  1.000 

 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: -2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.748E+014  hours   (7.282E+012 days)
    Half-Life from Model Lake : 1.907E+015  hours   (7.944E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.11e-007       0.158        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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