ChemSpider 2D Image | 23412OK33Q | C23H32O7

23412OK33Q

  • Molecular FormulaC23H32O7
  • Average mass420.496 Da
  • Monoisotopic mass420.214813 Da
  • ChemSpider ID10274911
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2Z,4E,6S,7S)-6,7-Dihydroxy-2,4-octadiénoate de (4β)-15-hydroxy-12,13-époxytrichothec-9-én-4-yle [French] [ACD/IUPAC Name]
(4β)-15-Hydroxy-12,13-epoxytrichothec-9-en-4-yl (2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoate [ACD/IUPAC Name]
(4β)-15-Hydroxy-12,13-epoxytrichothec-9-en-4-yl-(2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoat [German] [ACD/IUPAC Name]
2,4-Octadienoic acid, 6,7-dihydroxy-, (4β)-12,13-epoxy-15-hydroxytrichothec-9-en-4-yl ester, (2Z,4E,6S,7S)- [ACD/Index Name]
23412OK33Q
76739-71-4 [RN]
TRICHOVERROL A
UNII:23412OK33Q

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 206.6±25.0 °C
Index of Refraction: 1.597
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 79.38
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 79.37
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 322.2±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 2.6E-012 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):  367.8
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26014 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -14.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0488
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2363  (months      )
   Biowin4 (Primary Survey Model) :   3.3786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5906
   Biowin6 (MITI Non-Linear Model):   0.1012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3847
 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):  3.47E-010 Pa (2.6E-012 mm Hg)
  Log Koa (Koawin est  ): 15.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+003 
       Octanol/air (Koa) model:  506 
   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 = 212.2462 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.264999 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.191 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    :  19.8
      Log Koc:  1.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.981E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.146  years  
  Kb Half-Life at pH 7:      31.462  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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+013  hours   (4.953E+011 days)
    Half-Life from Model Lake : 1.297E+014  hours   (5.403E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000538        0.387        1000       
   Water     44.2            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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