ChemSpider 2D Image | Xanthoxyloin | C15H14O4

Xanthoxyloin

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID59919

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

2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 5-methoxy-8,8-dimethyl-
2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 5-methoxy-8,8-dimethyl- [ACD/Index Name]
5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one
5-Methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-on [German] [ACD/IUPAC Name]
5-Methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one [ACD/IUPAC Name]
5-Méthoxy-8,8-diméthyl-2H,8H-pyrano[3,2-g]chromén-2-one [French] [ACD/IUPAC Name]
7-Hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-acrylic Acid d-Lactone
84-99-1 [RN]
Xanthoxyletin
Xanthoxylin N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

69MPX4M5VD [DBID]
AIDS166552 [DBID]
AIDS-166552 [DBID]
NCI60_003203 [DBID]
NSC 35542 [DBID]
NSC35542 [DBID]
UNII:69MPX4M5VD [DBID]
UNII-69MPX4M5VD [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 197.2±28.8 °C
Index of Refraction: 1.570
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.40
ACD/KOC (pH 5.5): 2358.37
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.40
ACD/KOC (pH 7.4): 2358.37
Polar Surface Area: 45 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 210.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    MP  (exp database):  133 deg C
    Subcooled liquid VP: 1.23E-005 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):  35.21
       log Kow used: 3.26 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  40 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996); cold water

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9608 mg/L
    Wat Sol (Exper. database match) =  40.00
       Exper. Ref:  MERCK INDEX (1996); cold water

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.845E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7798
   Biowin6 (MITI Non-Linear Model):   0.7011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4015
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 9.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.000959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.0713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.4616 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.580 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  650.6
      Log Koc:  2.813 

 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 = 1.808 (BCF = 64.22)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.254E+004  hours   (3439 days)
    Half-Life from Model Lake : 9.006E+005  hours   (3.752E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0267          0.832        1000       
   Water     16.7            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.69            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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