ChemSpider 2D Image | (4alpha)-12,13-Epoxytrichothec-9-ene-4,15-diol | C15H22O4

(4α)-12,13-Epoxytrichothec-9-ene-4,15-diol

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID8214117
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(4α)-12,13-Epoxytrichothec-9-en-4,15-diol [German] [ACD/IUPAC Name]
(4α)-12,13-Epoxytrichothec-9-ene-4,15-diol [ACD/IUPAC Name]
(4α)-12,13-Époxytrichothec-9-ène-4,15-diol [French] [ACD/IUPAC Name]
2198-92-7 [RN]
80514-49-4 [RN]
Trichothec-9-ene-4,15-diol, 12,13-epoxy-, (2α,4β,6β,11β,12α)- [ACD/Index Name]
Trichothec-9-ene-4,15-diol, 12,13-epoxy-, (4β)-
MFCD00870797
Verrucarol
VERRUCAROL, (±)-

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

16Z45187LG [DBID]
4FAZ232G4J [DBID]
UNII:4FAZ232G4J [DBID]
UNII:16Z45187LG [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±6.0 kJ/mol
    Flash Point: 209.0±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 69.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.70
    ACD/KOC (pH 5.5): 88.87
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.70
    ACD/KOC (pH 7.4): 88.87
    Polar Surface Area: 62 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 204.5±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) =  0.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  374.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  144.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.86E-008  (Modified Grain method)
        Subcooled liquid VP: 4.63E-007 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):  7413
           log Kow used: 0.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  75266 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Epoxides
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.32E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.352E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.48  (KowWin est)
      Log Kaw used:  -10.588  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.068
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3083
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2768  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6205
       Biowin6 (MITI Non-Linear Model):   0.2464
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9840
     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):  6.17E-005 Pa (4.63E-007 mm Hg)
      Log Koa (Koawin est  ): 11.068
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0486 
           Octanol/air (Koa) model:  0.0287 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.637 
           Mackay model           :  0.795 
           Octanol/air (Koa) model:  0.697 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 149.1045 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.861 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): 0.716 (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 Ka (acid-catalyzed) at 25 deg C :  6.788E-005  L/mol-sec
      Ka Half-Life at pH 7:    3235.653  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.512E+009  hours   (6.299E+007 days)
        Half-Life from Model Lake : 1.649E+010  hours   (6.872E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       2.65e-005       0.466        1000       
       Water     44.5            900          1000       
       Soil      55.4            1.8e+003     1000       
       Sediment  0.0879          8.1e+003     0          
         Persistence Time: 999 hr
    
    
    
    
                        

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