Found 17 results

Search term: MF = 'C_{21}H_{27}ClO_{7}'
ChemSpider 2D Image | 4-(2-Chloroacetoxy)-3-hydroxy-12,13-epoxytrichothec-9-en-15-yl methacrylate | C21H27ClO7

4-(2-Chloroacetoxy)-3-hydroxy-12,13-epoxytrichothec-9-en-15-yl methacrylate

  • Molecular FormulaC21H27ClO7
  • Average mass426.888 Da
  • Monoisotopic mass426.144531 Da
  • ChemSpider ID382755

More details:

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

2-Propenoic acid, 2-methyl-, 4-[(2-chloroacetyl)oxy]-12,13-epoxy-3-hydroxytrichothec-9-en-15-yl ester [ACD/Index Name]
4-(2-Chloracetoxy)-3-hydroxy-12,13-epoxytrichothec-9-en-15-ylmethacrylat [German] [ACD/IUPAC Name]
4-(2-Chloroacetoxy)-3-hydroxy-12,13-epoxytrichothec-9-en-15-yl methacrylate [ACD/IUPAC Name]
Méthacrylate de 4-(2-chloroacétoxy)-3-hydroxy-12,13-époxytrichothec-9-én-15-yle [French] [ACD/IUPAC Name]
77620-52-1 [RN]
Trichothec-9-ene-3,4,15-triol, 12, 13-epoxy-, 4- (chloroacetate) 15-(2-methyl-2-propenoate), (3α,4β)-
Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4-(chloroacetate) 15-(2-methyl-2-propenoate), (3α,4β)-

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

NSC314632 [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: 535.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 277.7±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.21
ACD/KOC (pH 5.5): 436.31
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.21
ACD/KOC (pH 7.4): 436.31
Polar Surface Area: 95 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 317.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-011  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  44.3
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  278.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.865E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -14.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3065
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8693  (months      )
   Biowin4 (Primary Survey Model) :   3.2388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7252
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8288
 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):  4.09E-007 Pa (3.07E-009 mm Hg)
  Log Koa (Koawin est  ): 17.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33 
       Octanol/air (Koa) model:  7.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.9918 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.95
      Log Koc:  1.203 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.995E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.147  days   
  Kb Half-Life at pH 7:      11.469  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 = 1.267 (BCF = 18.51)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.245E+013  hours   (1.769E+012 days)
    Half-Life from Model Lake :  4.63E+014  hours   (1.929E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       5.66e-008       0.444        1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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