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ChemSpider 2D Image | (3beta,4alpha,8alpha)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate | C24H34O9

(3β,4α,8α)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate

  • Molecular FormulaC24H34O9
  • Average mass466.521 Da
  • Monoisotopic mass466.220276 Da
  • ChemSpider ID28354
  • defined stereocentres - 3 of 8 defined stereocentres


More details:





Date of deprecation: 11:09, Aug 30, 2017
Reason for deprecation: Deprecate record: 5 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(3β,4α,8α)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate [ACD/IUPAC Name]
(3β,4α,8α)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (3β,4α,8α)-4,15-diacétoxy-3-hydroxy-12,13-époxytrichothec-9-én-8-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (3β,4α,8α)-4,15-bis(acetyloxy)-12,13-epoxy-3-hydroxytrichothec-9-en-8-yl ester [ACD/Index Name]
(3α,4β,8α)-12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol 4,15-diacetate 8-(3-methylbutyrate)
12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol 4,15-diacetate 8-(3-methylbutanoate)
12,13-Epoxytrichothec-9-ene-3-α,4-β,8-α,15-tetrol 4,15-diacetate 8-isovalerate
12,13-Epoxytrichothec-9-ene-3α,4β,8α,15-tetrol, 4,15-diacetate 8-isovalerate
12,13-Trichothecene
3-Hydroxy-4,15-diacetoxy-8-(3-methylbutyryloxy)-12,13-epoxy-δ(sup 9)-trichothecene
More...

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

CCRIS 3456 [DBID]
HSDB 3544 [DBID]
NSC 138780 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 177.0±23.6 °C
Index of Refraction: 1.547
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.40
ACD/KOC (pH 5.5): 332.47
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.40
ACD/KOC (pH 7.4): 332.47
Polar Surface Area: 121 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 363.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-011  (Modified Grain method)
    MP  (exp database):  151.5 deg C
    Subcooled liquid VP: 5.94E-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):  43.99
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.27 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 :   5.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.270E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -16.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0398
   Biowin2 (Non-Linear Model)     :   0.0921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0951  (months      )
   Biowin4 (Primary Survey Model) :   3.5112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8808
   Biowin6 (MITI Non-Linear Model):   0.2917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7404
 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):  7.92E-008 Pa (5.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.9 
       Octanol/air (Koa) model:  2.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7132 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.8
      Log Koc:  2.133 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.358E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.057  days   
  Kb Half-Life at pH 7:       1.617  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 = 1.045 (BCF = 11.09)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.32E+015  hours   (9.668E+013 days)
    Half-Life from Model Lake : 2.531E+016  hours   (1.055E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.97e-009       0.462        1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr




                    

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