ChemSpider 2D Image | 15-ADON | C17H22O7

15-ADON

  • Molecular FormulaC17H22O7
  • Average mass338.352 Da
  • Monoisotopic mass338.136566 Da
  • ChemSpider ID8557926
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β,7α)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl acetate [ACD/IUPAC Name]
(3β,7α)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl-acetat [German] [ACD/IUPAC Name]
15-AcDON
15-Acetoxy-3α,7α-dihydroxy-12,13-epoxytrichothec-9-en-8-one
15-Acetyldeoxynivalenol
15-Acetylvomitoxin
15-ADON
15-O-Acetyl-4-deoxynivalenol from Fusarium graminearum
200-835-2 [EINECS]
88337-96-6 [RN]
More...

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

0430X4R3Z1 [DBID]
34133_RIEDEL [DBID]
UNII:0430X4R3Z1 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 538.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±6.0 kJ/mol
    Flash Point: 197.4±23.6 °C
    Index of Refraction: 1.595
    Molar Refractivity: 80.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.63
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.32
    ACD/LogD (pH 7.4): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.32
    Polar Surface Area: 106 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 237.5±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) =  0.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  449.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.46E-011  (Modified Grain method)
        Subcooled liquid VP: 2.33E-009 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):  4044
           log Kow used: 0.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15261 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Epoxides
           Esters
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.31E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.910E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.30  (KowWin est)
      Log Kaw used:  -13.271  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.571
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1616
       Biowin2 (Non-Linear Model)     :   0.0003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2354  (months      )
       Biowin4 (Primary Survey Model) :   3.3454  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8411
       Biowin6 (MITI Non-Linear Model):   0.3775
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0041
     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):  3.11E-007 Pa (2.33E-009 mm Hg)
      Log Koa (Koawin est  ): 13.571
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.66 
           Octanol/air (Koa) model:  9.14 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 141.9758 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.904 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.998 (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]:
      Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
      Kb Half-Life at pH 8:     200.716  days   
      Kb Half-Life at pH 7:       5.495  years  
    
      Total Ka (acid-catalyzed) at 25 deg C :  1.807E-003  L/mol-sec
      Ka Half-Life at pH 7:     121.544  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.221E+011  hours   (3.425E+010 days)
        Half-Life from Model Lake : 8.969E+012  hours   (3.737E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       7.22e-006       1.22         1000       
       Water     48.1            1.44e+003    1000       
       Soil      51.8            2.88e+003    1000       
       Sediment  0.0953          1.3e+004     0          
         Persistence Time: 1.19e+003 hr
    
    
    
    
                        

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