ChemSpider 2D Image | Byakangelicin | C17H18O7

Byakangelicin

  • Molecular FormulaC17H18O7
  • Average mass334.321 Da
  • Monoisotopic mass334.105255 Da
  • ChemSpider ID535438

More details:

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

19573-01-4 [RN]
7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 9-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-,
7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy- [ACD/Index Name]
9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-(2,3-Dihydroxy-3-méthylbutoxy)-4-méthoxy-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
Byakangelicin
(+)-Byakangelicin
(±)-byakangelicin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

482-25-7,19573-01-4 [DBID]
C09141 [DBID]
LE80Z850I1 [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: 571.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.4±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.73
ACD/KOC (pH 5.5): 202.77
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.73
ACD/KOC (pH 7.4): 202.77
Polar Surface Area: 98 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 243.5±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-013  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  421.7
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1166.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.521E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -12.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0012
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7093
   Biowin6 (MITI Non-Linear Model):   0.5135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4460
 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):  9.27E-009 Pa (6.95E-011 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  324 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.1675 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.26
      Log Koc:  1.011 

 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 = -0.213 (BCF = 0.6127)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+011  hours   (4.533E+009 days)
    Half-Life from Model Lake : 1.187E+012  hours   (4.945E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00195         0.945        1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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