ChemSpider 2D Image | Aflatoxin G1 | C17H12O7

Aflatoxin G1

  • Molecular FormulaC17H12O7
  • Average mass328.273 Da
  • Monoisotopic mass328.058289 Da
  • ChemSpider ID2006508

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7aR,10aS)-5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromen-1,12-dion [German] [ACD/IUPAC Name]
(7aR,10aS)-5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione [ACD/IUPAC Name]
(7aR,10aS)-5-Méthoxy-3,4,7a,10a-tétrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromène-1,12-dione [French] [ACD/IUPAC Name]
1165-39-5 [RN]
1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,10a-tetrahydro-5-methoxy-, (7aR,10aS)- [ACD/Index Name]
Aflatoxin G1
(12aS,9aR)-7-methoxy-5,12a,9a-trihydro-6H-pyrano[3'',4''-4',3']chromeno[8',7'-4,5]furano[2,3-b]furan-2,3-dione
(3S,7R)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
(7aR,10aS)-3,4,7a,10a-Tetrahydro-5-methoxy-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione
[1165-39-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1DB78J7PUD [DBID]
UNII:1DB78J7PUD [DBID]
UNII-1DB78J7PUD [DBID]
ZINC02039832 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 612.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 274.1±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 77.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 59.22
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.10
    ACD/KOC (pH 7.4): 59.22
    Polar Surface Area: 80 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 70.1±5.0 dyne/cm
    Molar Volume: 205.7±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-011  (Modified Grain method)
    MP  (exp database):  245 deg C
    Subcooled liquid VP: 1.42E-008 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):  3152
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.030E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -10.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9107
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8781
   Biowin6 (MITI Non-Linear Model):   0.7828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6746
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  0.0383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.754 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.1662 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.091 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.337500 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.422 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.63
      Log Koc:  1.669 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+009  hours   (8.911E+007 days)
    Half-Life from Model Lake : 2.333E+010  hours   (9.721E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00125         0.54         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


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