ChemSpider 2D Image | Kigelinone | C14H10O5

Kigelinone

  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID391094
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

80931-34-6 [RN]
8-Hydroxy-2-[(1S)-1-hydroxyethyl]naphtho[2,3-b]furan-4,9-dion [German] [ACD/IUPAC Name]
8-Hydroxy-2-[(1S)-1-hydroxyethyl]naphtho[2,3-b]furan-4,9-dione [ACD/IUPAC Name]
8-Hydroxy-2-[(1S)-1-hydroxyéthyl]naphto[2,3-b]furane-4,9-dione [French] [ACD/IUPAC Name]
Kigelinone
Naphtho[2,3-b]furan-4,9-dione, 8-hydroxy-2-[(1S)-1-hydroxyethyl]- [ACD/Index Name]
8-HYDROXY-2-[(1S)-1-HYDROXYETHYL]-4H,9H-NAPHTHO[2,3-B]FURAN-4,9-DIONE
NAPHTHO[2,3-B]FURAN-4,9-DIONE,8-HYDROXY-2- [(1S)-1-HYDROXYETHYL]-

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

C10362 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 465.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 235.0±28.7 °C
Index of Refraction: 1.669
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 25.97
ACD/KOC (pH 5.5): 346.82
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 37.12
Polar Surface Area: 88 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 171.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-008 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):  237.3
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4413 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 :   2.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.999E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -12.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9128
   Biowin2 (Non-Linear Model)     :   0.6135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.2675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1624
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9623 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.87
      Log Koc:  1.396 

 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 = -0.447 (BCF = 0.3571)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.219E+010  hours   (1.758E+009 days)
    Half-Life from Model Lake : 4.603E+011  hours   (1.918E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.54e-005       4.51         1000       
   Water     20.3            360          1000       
   Soil      79.6            720          1000       
   Sediment  0.0988          3.24e+003    0          
     Persistence Time: 735 hr




                    

Click to predict properties on the Chemicalize site






Advertisement