ChemSpider 2D Image | (4alpha,12xi)-12,13-Epoxytrichothec-9-en-4-yl bromoacetate | C17H23BrO4

(4α,12ξ)-12,13-Epoxytrichothec-9-en-4-yl bromoacetate

  • Molecular FormulaC17H23BrO4
  • Average mass371.266 Da
  • Monoisotopic mass370.077972 Da
  • ChemSpider ID112815

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(4α,12ξ)-12,13-Epoxytrichothec-9-en-4-yl bromoacetate [ACD/IUPAC Name]
(4α,12ξ)-12,13-Epoxytrichothec-9-en-4-yl-bromacetat [German] [ACD/IUPAC Name]
Acetic acid, 2-bromo-, (4α,5ξ,12ξ)-12,13-epoxytrichothec-9-en-4-yl ester [ACD/Index Name]
Bromoacétate de (4α,12ξ)-12,13-époxytrichothec-9-én-4-yle [French] [ACD/IUPAC Name]
(Bromoacetyl)trichodermin
98064-99-4 [RN]
Bromoacetyltrichodermin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 421.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.03
ACD/KOC (pH 5.5): 960.49
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.03
ACD/KOC (pH 7.4): 960.49
Polar Surface Area: 48 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 258.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
    Subcooled liquid VP: 2.78E-005 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):  15.65
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.917 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 :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5477
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8942  (months      )
   Biowin4 (Primary Survey Model) :   3.0966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7981
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  0.0359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3559 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 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): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.7
      Log Koc:  2.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.300E+000  L/mol-sec
  Kb Half-Life at pH 8:      23.195  hours  
  Kb Half-Life at pH 7:       9.665  days   

  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 = 1.526 (BCF = 33.54)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.678E+006  hours   (3.616E+005 days)
    Half-Life from Model Lake : 9.467E+007  hours   (3.945E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000667        0.474        1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.224           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement