ChemSpider 2D Image | aflatoxin B1 exo-8,9-epoxide | C17H12O7

aflatoxin B1 exo-8,9-epoxide

  • Molecular FormulaC17H12O7
  • Average mass328.273 Da
  • Monoisotopic mass328.058289 Da
  • ChemSpider ID94566
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(6aS,7aS,8aR,8bR)-4-Methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromen-1,10-dion [German] [ACD/IUPAC Name]
(6aS,7aS,8aR,8bR)-4-Methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione [ACD/IUPAC Name]
(6aS,7aS,8aR,8bR)-4-Méthoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxiréno[4',5']furo[3',2':4,5]furo[2,3-h]chromène-1,10-dione [French] [ACD/IUPAC Name]
aflatoxin B1 exo-8,9-epoxide
Cyclopent[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,10-dione, 2,3,6a,7a,8a,8b-hexahydro-4-methoxy-, (6aS,7aS,8aR,8bR)- [ACD/Index Name]
"AFLATOXIN B1-8,9-EPOXIDE"
(3R,4R,6S,8S)-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.02,10.03,8.04,6.014,18]icosa-1,10,12,14(18)-tetraene-17,19-dione
(6aS,7aS,8aR,8bR)-2,3,6a,7a,8a,8b-hexahydro-4-methoxy-Cyclopent[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,10-dione
[6aS-(6aa,7ab,8ab,8ba)]-2,3,6a,7a,8a,8b-hexahydro-4-methoxy-Cyclopent[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,10-dione
117859-29-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5154814 [DBID]
CCRIS 5355 [DBID]
CHEBI:30725 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 549.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 247.5±30.2 °C
Index of Refraction: 1.706
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.09
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.09
Polar Surface Area: 84 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 194.8±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-010  (Modified Grain method)
    Subcooled liquid VP: 7.06E-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):  3541
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -15.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3960
   Biowin2 (Non-Linear Model)     :   0.5470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6660
   Biowin6 (MITI Non-Linear Model):   0.3199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0795
 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):  9.41E-006 Pa (7.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.4827 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 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): 0.941 (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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.765E+013  hours   (2.402E+012 days)
    Half-Life from Model Lake : 6.289E+014  hours   (2.621E+013 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       4.53e-009       0.692        1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 997 hr




                    

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