ChemSpider 2D Image | Xanthotoxol | C11H6O4

Xanthotoxol

  • Molecular FormulaC11H6O4
  • Average mass202.163 Da
  • Monoisotopic mass202.026611 Da
  • ChemSpider ID58600

More details:






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

2009-24-7 [RN]
217-923-1 [EINECS]
7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy- [ACD/Index Name]
8-Hydroxy-4':5',6:7-furocoumarin
8-Hydroxypsoralen
9-Hydroxy-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-Hydroxy-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-Hydroxy-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
T C566 DO LVOJ BQ [WLN]
Xanthotoxol [Wiki]
More...

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

AIDS031343 [DBID]
AIDS-031343 [DBID]
BRN 0189491 [DBID]
C00841 [DBID]
CHEBI:15709 [DBID]
NSC 401269 [DBID]
NSC401269 [DBID]
ZINC00895404 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 428.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 212.7±28.7 °C
Index of Refraction: 1.711
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 4.52
ACD/KOC (pH 5.5): 90.00
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 60 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 132.4±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    MP  (exp database):  251.5 deg C
    Subcooled liquid VP: 4.69E-006 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):  7279
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5232.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9413
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9490  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5557
   Biowin6 (MITI Non-Linear Model):   0.5103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6553
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000625 Pa (4.69E-006 mm Hg)
  Log Koa (Koawin est  ): 10.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  0.00324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1181 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1485
      Log Koc:  3.172 

 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 = 0.515 (BCF = 3.276)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+007  hours   (4.927E+005 days)
    Half-Life from Model Lake :  1.29E+008  hours   (5.375E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00694         1.89         1000       
   Water     28.3            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 648 hr




                    

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