ChemSpider 2D Image | Aflatoxin P1 | C16H10O6

Aflatoxin P1

  • Molecular FormulaC16H10O6
  • Average mass298.247 Da
  • Monoisotopic mass298.047729 Da
  • ChemSpider ID4588589

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Aflatoxin P1
(6aR,9aS)-4-Hydroxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-1,11-dion [German] [ACD/IUPAC Name]
(6aR,9aS)-4-Hydroxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione [ACD/IUPAC Name]
(6aR,9aS)-4-Hydroxy-2,3,6a,9a-tétrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromène-1,11-dione [French] [ACD/IUPAC Name]
32215-02-4 [RN]
Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-hydroxy-, (6aR,9aS)- [ACD/Index Name]
(6aR,9aS)-4-hydroxy-2,3-dihydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11(6aH,9aH)-dione
AFP1
Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)-benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-hydroxy-, (6aR,9aS)-
Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)-benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-hydroxy-, (6aR-cis)-

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 544.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 211.9±23.6 °C
    Index of Refraction: 1.750
    Molar Refractivity: 71.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.67
    ACD/KOC (pH 5.5): 104.05
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.49
    ACD/KOC (pH 7.4): 33.27
    Polar Surface Area: 82 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 85.6±5.0 dyne/cm
    Molar Volume: 174.6±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-012  (Modified Grain method)
    Subcooled liquid VP: 2.48E-010 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):  4.096e+005
       log Kow used: -1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  705.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.529E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2506
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5333
   Biowin6 (MITI Non-Linear Model):   0.1525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1474
 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):  3.31E-008 Pa (2.48E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.7 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.2909 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.499 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    37.277500 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.269 Min
   Fraction sorbed to airborne particulates (phi): 1 (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: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.998E+014  hours   (1.666E+013 days)
    Half-Life from Model Lake : 4.361E+015  hours   (1.817E+014 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       2.96e-007       0.336        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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