ChemSpider 2D Image | (3beta,4alpha,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl bis(chloroacetate) | C19H24Cl2O7

(3β,4α,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl bis(chloroacetate)

  • Molecular FormulaC19H24Cl2O7
  • Average mass435.296 Da
  • Monoisotopic mass434.089905 Da
  • ChemSpider ID290455

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,4α,12R)-3-Hydroxy-12,13-epoxytrichothec-9-en-4,15-diyl-bis(chloracetat) [German] [ACD/IUPAC Name]
(3β,4α,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl bis(chloroacetate) [ACD/IUPAC Name]
Acetic acid, 2-chloro-, (2α,3α,4β,6β,11β)-12,13-epoxy-3-hydroxytrichothec-9-ene-4,15-diyl ester [ACD/Index Name]
Bis(chloroacétate) de (3β,4α,12R)-3-hydroxy-12,13-époxytrichothec-9-ène-4,15-diyle [French] [ACD/IUPAC Name]
77620-45-2 [RN]
ANGUIDINE DER. (4,15-DI(CHLOROACETOXY)SCIRPENE-3-OL)
Trichothec-9-ene-3,4,15-triol, 12, 13-epoxy-, 4,15-bis (chloroacetate), (3α,4β)-

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

BL-5867 [DBID]
NSC305218 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 280.7±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 99.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.07
ACD/KOC (pH 5.5): 231.02
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.07
ACD/KOC (pH 7.4): 231.02
Polar Surface Area: 95 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 301.2±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.34E-009 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):  140.3
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  622.43 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 :   1.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -15.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4219
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7379
   Biowin6 (MITI Non-Linear Model):   0.0525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5909
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 17.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  4.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2866 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.1
      Log Koc:  1.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.921E+000  L/mol-sec
  Kb Half-Life at pH 8:      19.406  hours  
  Kb Half-Life at pH 7:       8.086  days   

  Total Ka (acid-catalyzed) at 25 deg C :  3.156E-002  L/mol-sec
  Ka Half-Life at pH 7:       6.959  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.768 (BCF = 5.868)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+014  hours   (4.206E+012 days)
    Half-Life from Model Lake : 1.101E+015  hours   (4.589E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       4.97e-008       0.468        1000       
   Water     25.9            4.32e+003    1000       
   Soil      74              8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.78e+003 hr

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