ChemSpider 2D Image | (3beta,4alpha,12R)-3,15-Dihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate | C17H24O6

(3β,4α,12R)-3,15-Dihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate

  • Molecular FormulaC17H24O6
  • Average mass324.369 Da
  • Monoisotopic mass324.157288 Da
  • ChemSpider ID286092
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β,4α,12R)-3,15-Dihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate [ACD/IUPAC Name]
(3β,4α,12R)-3,15-Dihydroxy-12,13-epoxytrichothec-9-en-4-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,4α,12R)-3,15-dihydroxy-12,13-époxytrichothec-9-én-4-yle [French] [ACD/IUPAC Name]
Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4-acetate, (2α,3α,4β,6β,11β)- [ACD/Index Name]
4b-Acetoxyscirpen-3a,15-diol
4-β-Acetoxyscirpen-3α,15-diol
4-β-Acetoxy-scirpen-3-α,15-diol
ANGUIDINE DERIV, ACETOXYSCIRPEN-3A, 15-DIOL, 4-B-
Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4-acetate, (3α, 4β)-

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

NSC281805 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.1±6.0 kJ/mol
Flash Point: 165.0±22.2 °C
Index of Refraction: 1.585
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.94
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 56.94
Polar Surface Area: 89 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 240.6±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 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):  1829
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0447e+005 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 :   1.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -13.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1618
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7847
   Biowin6 (MITI Non-Linear Model):   0.3332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7322
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  25.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2478 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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): 0.984 (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 :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.03E+011  hours   (2.929E+010 days)
    Half-Life from Model Lake : 7.669E+012  hours   (3.195E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.17e-006       0.465        1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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