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Search term: LINOMUASTDIRTM-QGRHZQQGSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Deoxynivalenol | C15H20O6

Deoxynivalenol

  • Molecular FormulaC15H20O6
  • Average mass296.316 Da
  • Monoisotopic mass296.125977 Da
  • ChemSpider ID36584

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,7α)-3,7,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-on [German] [ACD/IUPAC Name]
(3β,7α)-3,7,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one [ACD/IUPAC Name]
(3β,7α)-3,7,15-Trihydroxy-12,13-époxytrichothec-9-én-8-one [French] [ACD/IUPAC Name]
200-835-2 [EINECS]
3α,7α,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one
4-deoxy Nivalenol
4-Deoxynivalenol
4-Deoxynivalenol in acetonitrile
4-Desoxynivalenol
51481-10-8 [RN]
More...

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

34124_RIEDEL [DBID]
CCRIS 7801 [DBID]
D0156_SIGMA [DBID]
HSDB 7245 [DBID]
NSC 269144 [DBID]
UN 2811 [DBID]
UN2810 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. ChEBI CHEBI:10022

    • Bio Activity:

      Miscellaneous Compounds Tocris Bioscience 3976
      Mycotoxin; potent protein synthesis inhibitor Tocris Bioscience 3976
      Other Pharmacology Tocris Bioscience 3976
      Tricothecene mycotoxin and potent protein synthesis inhibitor. Exhibits cytotoxic activity in vivo via the ribotoxic stress response. Induces p38-mediated gene expression and apoptosis in leukocytes; activity results in systemic expression of interleukin-6 (IL-6) and other proinflammatory cytokines. Also induces migration of NF-?B into the nucleus. Tocris Bioscience 3976
      Tricothecene mycotoxin and potent protein synthesis inhibitor. Exhibits cytotoxic activity in vivo via the ribotoxic stress response. Induces p38-mediated gene expression and apoptosis in leukocytes; activity results in systemic expression of interleukin-6 (IL-6) and other proinflammatory cytokines. Also induces migration of NF-?B into the nucleus. Tocris Bioscience 3976
      Tricothecene mycotoxin and potent protein synthesis inhibitor. Exhibits cytotoxic activity in vivo via the ribotoxic stress response. Induces p38-mediated gene expression and apoptosis in leukocytes; activity results in systemic expression of interleukin-6 (IL-6) and other proinflammatory cytokines. Also induces migration of NF-kappaB into the nucleus. Tocris Bioscience 3976

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

Density: 1.5±0.1 g/cm3
Boiling Point: 543.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.5±6.0 kJ/mol
Flash Point: 206.9±23.6 °C
Index of Refraction: 1.632
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.90
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.90
Polar Surface Area: 100 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 199.4±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-011  (Modified Grain method)
    MP  (exp database):  152 deg C
    Subcooled liquid VP: 1.33E-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):  5.175e+004
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9697e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.108E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1570
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7832
   Biowin6 (MITI Non-Linear Model):   0.3212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9636
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 11.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  0.0582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2564 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 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): 0.999 (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 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.014E+010  hours   (2.089E+009 days)
    Half-Life from Model Lake :  5.47E+011  hours   (2.279E+010 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       9.52e-005       1.2          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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