ChemSpider 2D Image | (2S)-1,7,7-Trimethyl-2-{3-methyl-3-[(2-methyl-2-butanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]hept-2-yl methacrylate | C24H38O4

(2S)-1,7,7-Trimethyl-2-{3-methyl-3-[(2-methyl-2-butanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]hept-2-yl methacrylate

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID17460753
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

(2S)-1,7,7-Trimethyl-2-{3-methyl-3-[(2-methyl-2-butanyl)peroxy]-1-butin-1-yl}bicyclo[2.2.1]hept-2-ylmethacrylat [German] [ACD/IUPAC Name]
(2S)-1,7,7-Trimethyl-2-{3-methyl-3-[(2-methyl-2-butanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]hept-2-yl methacrylate [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, (2S)-2-[3-[(1,1-dimethylpropyl)dioxy]-3-methyl-1-butyn-1-yl]-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
Méthacrylate de (2S)-1,7,7-triméthyl-2-{3-méthyl-3-[(2-méthyl-2-butanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
[(3S)-4,7,7-trimethyl-3-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-3-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
[(6S)-1,7,7-TRIMETHYL-6-[3-METHYL-3-(2-METHYLBUTAN-2-YLPEROXY)BUT-1-YNYL]-6-BICYCLO[2.2.1]HEPTANYL] 2-METHYLPROP-2-ENOATE
1212427-23-0 [RN]
C24H38O4
MolPort-002-509-291
STOCK1N-03379

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

Density: 1.0±0.1 g/cm3
Boiling Point: 424.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 177.3±26.8 °C
Index of Refraction: 1.500
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 6.99
ACD/BCF (pH 5.5): 120164.53
ACD/KOC (pH 5.5): 150550.41
ACD/LogD (pH 7.4): 6.99
ACD/BCF (pH 7.4): 120164.53
ACD/KOC (pH 7.4): 150550.41
Polar Surface Area: 45 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 381.0±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) =  8.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.000428
       log Kow used: 8.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014828 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.004E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.09  (KowWin est)
  Log Kaw used:  -3.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1839
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4157  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7460  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3691
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8210
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.0863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8048 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.478 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+006
      Log Koc:  6.022 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.539E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.650  years  
  Kb Half-Life at pH 7:      86.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.310 (BCF = 2043)
       log Kow used: 8.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      137.3  hours   (5.723 days)
    Half-Life from Model Lake :       1664  hours   (69.34 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0172          4.11         1000       
   Water     0.757           4.32e+003    1000       
   Soil      39.4            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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