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Search term: C14H24O6 (Found by molecular formula)
ChemSpider 2D Image | 2-Methyl-2-propanyl 2-[({[(2-methyl-2-propanyl)oxy]carbonyl}oxy)methyl]-2-propen-1-yl carbonate | C14H24O6

2-Methyl-2-propanyl 2-[({[(2-methyl-2-propanyl)oxy]carbonyl}oxy)methyl]-2-propen-1-yl carbonate

  • Molecular FormulaC14H24O6
  • Average mass288.337 Da
  • Monoisotopic mass288.157288 Da
  • ChemSpider ID9337126

More details:

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

2-Methyl-2-propanyl 2-[({[(2-methyl-2-propanyl)oxy]carbonyl}oxy)methyl]-2-propen-1-yl carbonate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-[({[(2-methyl-2-propanyl)oxy]carbonyl}oxy)methyl]-2-propen-1-ylcarbonat [German] [ACD/IUPAC Name]
Carbonate de 2-méthyl-2-propanyle et de 2-[({[(2-méthyl-2-propanyl)oxy]carbonyl}oxy)méthyl]-2-propén-1-yle [French] [ACD/IUPAC Name]
Carbonic acid, bis(1,1-dimethylethyl) 2-methylene-1,3-propanediyl ester [ACD/Index Name]
620161-75-3 [RN]
carbonic acid 2-tert-butoxycarbonyloxymethyl-allyl ester tert-butyl ester
Di-tert-butyl (2-methylenepropane-1,3-diyl) dicarbonate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 138.2±27.9 °C
Index of Refraction: 1.448
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.75
ACD/KOC (pH 5.5): 1542.74
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.75
ACD/KOC (pH 7.4): 1542.74
Polar Surface Area: 71 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 274.3±3.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  8.962
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.879 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.784E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -2.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2424
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1377  (months      )
   Biowin4 (Primary Survey Model) :   3.1248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1032
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4049
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 6.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  5.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  4.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3925 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.317 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  890.6
      Log Koc:  2.950 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.189 (BCF = 154.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.61  hours
    Half-Life from Model Lake :      345.4  hours   (14.39 days)

 Removal In Wastewater Treatment:
    Total removal:              22.25  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.58  percent
    Total to Air:                2.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           3.85         1000       
   Water     11.2            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  1.81            1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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