ChemSpider 2D Image | Trioxsalen | C14H12O3

Trioxsalen

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID5383

More details:



Featured data source



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

2,5,9-Trimethyl-7H-furo[3,2-g][1]benzopyran-7-one
2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
2,5,9-Trimethyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
2,5,9-Triméthyl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
6-Hydroxy-β,2,7-trimethyl-5-benzofuranacrylic Acid δ-Lactone
7H-Furo(3,2-g)(1)benzopyran-7-one, 2,5,9-trimethyl-
7H-Furo[3,2-g][1]benzopyran-7-one, 2,5,9-trimethyl- [ACD/Index Name]
Trioxisaleno [Spanish] [INN]
Trioxsalen [USP] [Wiki]
Trioxsalen (USP)
More...

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

92895_FLUKA [DBID]
AIDS012118 [DBID]
AIDS-012118 [DBID]
BRN 0221723 [DBID]
C09314 [DBID]
D01034 [DBID]
DivK1c_000380 [DBID]
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KBio1_000380 [DBID]
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  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      coumarin Microsource [01500596]
    • Compound Source:

      Phytotoxic metab. of pink rot disease, produced by Sclerotinia sclerotiorum Zerenex Molecular [ZBioX-0706]
      synthetic Microsource [01500596]
    • Bio Activity:

      Photosensitiser; Radiosensitizer; Zerenex Molecular [ZBioX-0706]
  • Gas Chromatography
    • Retention Index (Kovats):

      2004 (estimated with error: 89) NIST Spectra mainlib_292190, replib_247867
    • Retention Index (Normal Alkane):

      2155 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 3902714; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2155 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 3902714; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 189.1±24.6 °C
Index of Refraction: 1.613
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.28
ACD/KOC (pH 5.5): 1364.59
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.28
ACD/KOC (pH 7.4): 1364.59
Polar Surface Area: 39 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 184.5±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) =  3.70
    Log Kow (Exper. database match) =  3.14
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  64.74
       log Kow used: 3.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.814E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (exp database)
  Log Kaw used:  -4.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9224
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4828
   Biowin6 (MITI Non-Linear Model):   0.3285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0796
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 7.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  6.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.000514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4992 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3976
      Log Koc:  3.599 

 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 = 1.718 (BCF = 52.22)
       log Kow used: 3.14 (expkow database)

 Volatilization from Water:
    Henry LC:  1.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      687.2  hours   (28.63 days)
    Half-Life from Model Lake :       7624  hours   (317.7 days)

 Removal In Wastewater Treatment:
    Total removal:               7.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.93  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.047           1            1000       
   Water     19.1            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.595           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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