ChemSpider 2D Image | Aflatoxin R0 | C17H14O6

Aflatoxin R0

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID94555

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Aflatoxin Ro
(1S,6aR,9aS)-1-Hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-on [German] [ACD/IUPAC Name]
(1S,6aR,9aS)-1-Hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one [ACD/IUPAC Name]
(1S,6aR,9aS)-1-Hydroxy-4-méthoxy-2,3,6a,9a-tétrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromén-11(1H)-one [French] [ACD/IUPAC Name]
Aflatoxin R0
Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-11(1H)-one, 2,3,6a,9a-tetrahydro-1-hydroxy-4-methoxy-, (1S,6aR,9aS)- [ACD/Index Name]
(1S-(1α,6aβ,9aβ))-2,3,6a,9a-Tetrahydro-1-hydroxy-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-11(1H)-one
[29611-03-8] [RN]
2,3,6aR,9aS-tetrahydro-1S-hydroxy-4-methoxy-cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-11(1H)-one
99007-20-2 [RN]
More...

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

45I1K5482V [DBID]
CCRIS 11 [DBID]
UNII:45I1K5482V [DBID]
UNII-45I1K5482V [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: 552.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 210.2±23.6 °C
Index of Refraction: 1.698
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.27
ACD/KOC (pH 5.5): 143.98
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.27
ACD/KOC (pH 7.4): 143.98
Polar Surface Area: 74 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 200.6±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  1866
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147 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 :   2.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -11.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9020
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7495
   Biowin6 (MITI Non-Linear Model):   0.5285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6749
 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):  1.19E-007 Pa (8.94E-010 mm Hg)
  Log Koa (Koawin est  ): 13.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.2 
       Octanol/air (Koa) model:  6.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.3289 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.745 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    94.412498 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.479 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.58
      Log Koc:  1.192 

 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 = 0.422 (BCF = 2.643)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.119E+010  hours   (1.716E+009 days)
    Half-Life from Model Lake : 4.493E+011  hours   (1.872E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000378        0.213        1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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