ChemSpider 2D Image | Diacetoxyscirpenol | C19H26O7

Diacetoxyscirpenol

  • Molecular FormulaC19H26O7
  • Average mass366.405 Da
  • Monoisotopic mass366.167847 Da
  • ChemSpider ID82639
  • defined stereocentres - 7 of 7 defined stereocentres


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

Anguidine
(3α,4β,12R)-3-Hydroxy-12,13-epoxytrichothec-9-en-4,15-diyldiacetat
(3α,4β,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate
(3β,4α,12R)-3-Hydroxy-12,13-epoxytrichothec-9-en-4,15-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,4α,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate [ACD/IUPAC Name]
[(1S,2R,7R,9R,10R,11S,12R)-11-Acetoxy-10-hydroxy-1,5-dimethyl-2H-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxiran]-2-yl]methyl acetate
Diacétate de (3α,4β,12R)-3-hydroxy-12,13-époxytrichothec-9-ène-4,15-diyle [French]
Diacétate de (3β,4α,12R)-3-hydroxy-12,13-époxytrichothec-9-ène-4,15-diyle [French] [ACD/IUPAC Name]
Diacetoxyscirpenol [Wiki]
Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate, (2α,3α,4β,6β,11β)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS112965 [DBID]
AIDS-112965 [DBID]
ANG 66 [DBID]
C09662 [DBID]
CCRIS 3536 [DBID]
HSDB 7244 [DBID]
MM 4462 [DBID]
NCI60_001481 [DBID]
NSC 141537 [DBID]
NSC141537 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 471.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 162.8±22.2 °C
Index of Refraction: 1.561
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 138.36
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.88
ACD/KOC (pH 7.4): 138.36
Polar Surface Area: 95 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 278.6±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-009  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  1018
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5310.9 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 :   9.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.240E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -14.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1663
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1761  (months      )
   Biowin4 (Primary Survey Model) :   3.4267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8427
   Biowin6 (MITI Non-Linear Model):   0.3904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7727
 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):  1.28E-005 Pa (9.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  1.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.9672 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 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): 0.922 (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 :  1.354E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.227  days   
  Kb Half-Life at pH 7:       1.622  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 = 0.377 (BCF = 2.384)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+013  hours   (4.77E+011 days)
    Half-Life from Model Lake : 1.249E+014  hours   (5.203E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.05e-008       0.466        1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr




                    

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