ChemSpider 2D Image | Byakangelicol | C17H16O6

Byakangelicol

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID2316728

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-9-((3,3-Dimethyl-2-oxiranyl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one
26091-79-2 [RN]
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-4-methoxy-, (R)-
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxiranyl]methoxy]-4-methoxy- [ACD/Index Name]
9-{[(2R)-3,3-Dimethyl-2-oxiranyl]methoxy}-4-methoxy-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-{[(2R)-3,3-Dimethyl-2-oxiranyl]methoxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-{[(2R)-3,3-Diméthyl-2-oxiranyl]méthoxy}-4-méthoxy-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
Byakangelicol
(R)-9-((3,3-dimethyloxiran-2-yl)methoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one
[26091-79-2 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 503.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.3±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.75
    ACD/KOC (pH 5.5): 432.08
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.75
    ACD/KOC (pH 7.4): 432.08
    Polar Surface Area: 70 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 240.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 4.96E-007 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):  55.77
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.134E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -9.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5037
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6663
   Biowin6 (MITI Non-Linear Model):   0.3620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2613
 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):  6.61E-005 Pa (4.96E-007 mm Hg)
  Log Koa (Koawin est  ): 12.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0454 
       Octanol/air (Koa) model:  0.283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0883 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.7
      Log Koc:  2.618 

 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 = 1.326 (BCF = 21.18)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+008  hours   (4.794E+006 days)
    Half-Life from Model Lake : 1.255E+009  hours   (5.23E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000233        1.07         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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