ChemSpider 2D Image | (3beta,4alpha,11xi,12xi)-12,13-Epoxytrichothec-9-ene-3,4,15-triyl triacetate | C21H28O8

(3β,4α,11ξ,12ξ)-12,13-Epoxytrichothec-9-ene-3,4,15-triyl triacetate

  • Molecular FormulaC21H28O8
  • Average mass408.442 Da
  • Monoisotopic mass408.178406 Da
  • ChemSpider ID65844
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(3β,4α,11ξ,12ξ)-12,13-Epoxytrichothec-9-en-3,4,15-triyl-triacetat [German] [ACD/IUPAC Name]
(3β,4α,11ξ,12ξ)-12,13-Epoxytrichothec-9-ene-3,4,15-triyl triacetate [ACD/IUPAC Name]
Triacétate de (3β,4α,11ξ,12ξ)-12,13-époxytrichothec-9-ène-3,4,15-triyle [French] [ACD/IUPAC Name]
Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, triacetate, (2α,3α,4β,6β,11ξ,12ξ)- [ACD/Index Name]
3-Acetyl DAS
3α,4β,15-Triacetoxy-12,13-epoxytrichothec-9-ene
4297-61-4 [RN]
Acetylanguidine
Anguidine, acetyl(triacetoxyscirpene)
Triacetoxyscirpenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 267031 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 206.0±28.8 °C
Index of Refraction: 1.543
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.47
ACD/KOC (pH 5.5): 322.93
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.47
ACD/KOC (pH 7.4): 322.93
Polar Surface Area: 101 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 316.5±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-007  (Modified Grain method)
    Subcooled liquid VP: 2.8E-006 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):  127.7
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.050E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -12.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1709
   Biowin2 (Non-Linear Model)     :   0.0704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0635  (months      )
   Biowin4 (Primary Survey Model) :   3.4655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9006
   Biowin6 (MITI Non-Linear Model):   0.4507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8132
 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):  0.000373 Pa (2.8E-006 mm Hg)
  Log Koa (Koawin est  ): 14.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  33.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.225 
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.3004 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  493
      Log Koc:  2.693 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.309E-001  L/mol-sec
  Kb Half-Life at pH 8:      34.739  days   
  Kb Half-Life at pH 7:     347.391  days   

  Total Ka (acid-catalyzed) at 25 deg C :  1.411E-003  L/mol-sec
  Ka Half-Life at pH 7:     155.680  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.497 (BCF = 3.14)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+011  hours   (7.74E+009 days)
    Half-Life from Model Lake : 2.026E+012  hours   (8.443E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.75e-008       0.47         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr




                    

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