ChemSpider 2D Image | Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-(3-hydroxy-3-methylbutanoate), (3α,4β,8α)- | C24H34O10

Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-(3-hydroxy-3-methylbutanoate), (3α,4β,8α)-

  • Molecular FormulaC24H34O10
  • Average mass482.521 Da
  • Monoisotopic mass482.215210 Da
  • ChemSpider ID96915
  • defined stereocentres - 6 of 8 defined stereocentres


More details:






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

(3β,4α,8α,12ξ)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-hydroxy-3-methylbutanoate [ACD/IUPAC Name]
(3β,4α,8α,12ξ)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl-3-hydroxy-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Hydroxy-3-méthylbutanoate de (3β,4α,8α,12ξ)-4,15-diacétoxy-3-hydroxy-12,13-époxytrichothec-9-én-8-yle [French] [ACD/IUPAC Name]
84474-35-1 [RN]
Butanoic acid, 3-hydroxy-3-methyl-, (3β,4α,5ξ,8α,12ξ)-4,15-bis(acetyloxy)-12,13-epoxy-3-hydroxytrichothec-9-en-8-yl ester [ACD/Index Name]
Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-(3-hydroxy-3-methylbutanoate), (3α,4β,8α)-
3'-Hydroxy T2 toxin
3'-Hydroxy-T-2 toxin
97373-18-7 [RN]
Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-(3-hydroxy-3-methylbutanoate), (3-α,4-β,8-α)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.4±6.0 kJ/mol
Flash Point: 197.7±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 116.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.68
ACD/KOC (pH 5.5): 88.50
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 88.50
Polar Surface Area: 141 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 360.4±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-011 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):  92.79
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11671 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 :   1.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -18.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2313
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8476  (months      )
   Biowin4 (Primary Survey Model) :   3.3347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9515
   Biowin6 (MITI Non-Linear Model):   0.2994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9088
 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):  3.05E-009 Pa (2.29E-011 mm Hg)
  Log Koa (Koawin est  ): 19.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  983 
       Octanol/air (Koa) model:  4.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9101 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 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): 1 (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 :  1.355E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.189  days   
  Kb Half-Life at pH 7:       1.620  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 = 0.201 (BCF = 1.588)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.463E+016  hours   (2.693E+015 days)
    Half-Life from Model Lake :  7.05E+017  hours   (2.938E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.13e-008       0.462        1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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