ChemSpider 2D Image | (–)-Aflatoxin B1 | C17H12O6

(–)-Aflatoxin B1

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID162470

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(–)-Aflatoxin B1
(-)-Aflatoxin B1
(6aR,9aS)-4-Methoxy-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-Methoxy-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-Méthoxy-2,3,6a,9a-tétrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromène-1,11-dione [French] [ACD/IUPAC Name]
1162-65-8 [RN]
200-659-6 [EINECS]
200-835-2 [EINECS]
9N2N2Y55MH
Aflatoxin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1269174 [DBID]
34029_RIEDEL [DBID]
44647U_SUPELCO [DBID]
46323U_SUPELCO [DBID]
A6636_SIGMA [DBID]
CHEBI:2504 [DBID]
NSC529592 [DBID]
ZINC00402671 [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: 528.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 237.7±30.2 °C
Index of Refraction: 1.687
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.91
ACD/KOC (pH 5.5): 92.32
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 92.32
Polar Surface Area: 71 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 199.6±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  918.3
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.786E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7510
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6997
   Biowin6 (MITI Non-Linear Model):   0.5327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1108
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.2369 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.352 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): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.11
      Log Koc:  1.464 

 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 = 0.250 (BCF = 1.78)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.39E+009  hours   (3.079E+008 days)
    Half-Life from Model Lake : 8.062E+010  hours   (3.359E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.82e-005       0.517        1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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