Found 172 results

Search term: MF = 'C_{23}H_{26}O_{8}'
ChemSpider 2D Image | 3,8-Dioxo-12,13-epoxytrichothec-9-ene-4,15-diyl bis(2-methylacrylate) | C23H26O8

3,8-Dioxo-12,13-epoxytrichothec-9-ene-4,15-diyl bis(2-methylacrylate)

  • Molecular FormulaC23H26O8
  • Average mass430.448 Da
  • Monoisotopic mass430.162781 Da
  • ChemSpider ID383131

More details:

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

2-Propenoic acid, 2-methyl-, 12,13-epoxy-3,8-dioxotrichothec-9-ene-4,15-diyl ester [ACD/Index Name]
3,8-Dioxo-12,13-epoxytrichothec-9-en-4,15-diyl-bis(2-methylacrylat) [German] [ACD/IUPAC Name]
3,8-Dioxo-12,13-epoxytrichothec-9-ene-4,15-diyl bis(2-methylacrylate) [ACD/IUPAC Name]
Bis(2-méthylacrylate) de 3,8-dioxo-12,13-époxytrichothec-9-ène-4,15-diyle [French] [ACD/IUPAC Name]
77620-59-8 [RN]
Trichothec-9-ene-3,8-dione, 12,13-epoxy-4, 15-bis[(2-methyl-1-oxo-2-propenyl)oxy]-, (4β)-
Trichothec-9-ene-3,8-dione, 12,13-epoxy-4,15-bis[(2-methyl-1-oxo-2-propenyl)oxy]-, (4β)-

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

NSC325632 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 244.7±30.2 °C
Index of Refraction: 1.560
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.72
ACD/KOC (pH 5.5): 283.30
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.72
ACD/KOC (pH 7.4): 283.30
Polar Surface Area: 109 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 329.2±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  1.923
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.595E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -15.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3419
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8297  (months      )
   Biowin4 (Primary Survey Model) :   3.1604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7191
   Biowin6 (MITI Non-Linear Model):   0.1645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9028
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 19.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  2.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.1334 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.668750 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.845 Hrs
   Fraction sorbed to airborne particulates (phi): 0.917 (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 :  1.138E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.308  years  
  Kb Half-Life at pH 7:     193.076  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 = 2.016 (BCF = 103.7)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+014  hours   (7.109E+012 days)
    Half-Life from Model Lake : 1.861E+015  hours   (7.755E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       4.2e-010        1.05         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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