ChemSpider 2D Image | Patulin | C7H6O4

Patulin

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID4534

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Featured data source



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

(2,4-Dihydroxy-2H-pyran-3(6H)-ylidene)acetic Acid 3,4-Lactone
149-29-1 [RN]
200-663-8 [EINECS]
200-835-2 [EINECS]
205-735-2 [EINECS]
4H-Furo(3,2-c)pyran-2(6H)-one, 4-hydroxy-
4H-Furo[3,2-c]pyran-2(6H)-one, 4-hydroxy- [ACD/Index Name]
4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one
4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-on [German] [ACD/IUPAC Name]
4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

149675 [DBID]
95X2BV4W8R [DBID]
UNII:95X2BV4W8R [DBID]
34127_RIEDEL [DBID]
46914U_SUPELCO [DBID]
AIDS031082 [DBID]
AIDS-031082 [DBID]
BRN 0149675 [DBID]
CCRIS 4940 [DBID]
DivK1c_000438 [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Ester; Food Toxin; Mycotoxin; Metabolite; Industrial/Workplace Toxin; Fungal Toxin; Natural Compound Toxin, Toxin-Target Database T3D3661
    • Chemical Class:

      A furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carb oxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mut agenic. ChEBI CHEBI:74926
      A furopyran and lactone that is 2<element>H</element>-pyran-3(6<element>H</element>)-ylidene)acetic acid which is syubstituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of <ital>Aspergillus</ital> and <ital>Penicillium</ital>, it has ant ibiotic properties but has been shown to be carcinogenic and mutagenic. ChEBI CHEBI:74926
      A furopyran and lactone that is 2H-pyran-3(6H)-ylidene)acetic acid which is syubstituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at ; position 4 has condensed with the ca rboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has ant; ibiotic properties but has been shown to be carcinogenic and mutagenic. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74926
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 513.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.4±6.0 kJ/mol
Flash Point: 226.8±23.6 °C
Index of Refraction: 1.603
Molar Refractivity: 34.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.24
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.24
Polar Surface Area: 56 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 101.4±5.0 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) =  -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-006  (Modified Grain method)
    MP  (exp database):  111 deg C
    Subcooled liquid VP: 4.79E-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):  1e+006
       log Kow used: -2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.40  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6597
   Biowin2 (Non-Linear Model)     :   0.9301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1501  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8045
   Biowin6 (MITI Non-Linear Model):   0.8297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6558
 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):  0.00639 Pa (4.79E-005 mm Hg)
  Log Koa (Koawin est  ): 5.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  2.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  1.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2564 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.793E+006  hours   (2.83E+005 days)
    Half-Life from Model Lake : 7.411E+007  hours   (3.088E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00253         0.561        1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 567 hr




                    

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