ChemSpider 2D Image | (3-Ethyl-3-oxetanyl)methyl methacrylate | C10H16O3

(3-Ethyl-3-oxetanyl)methyl methacrylate

  • Molecular FormulaC10H16O3
  • Average mass184.232 Da
  • Monoisotopic mass184.109940 Da
  • ChemSpider ID9334806

More details:

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

(3-Ethyl-3-oxetanyl)methyl methacrylate [ACD/IUPAC Name]
(3-Ethyl-3-oxetanyl)methylmethacrylat [German] [ACD/IUPAC Name]
(3-Ethyloxetan-3-yl)methyl methacrylate
2-Propenoic acid, 2-methyl-, (3-ethyl-3-oxetanyl)methyl ester [ACD/Index Name]
37674-57-0 [RN]
Méthacrylate de (3-éthyl-3-oxétanyl)méthyle [French] [ACD/IUPAC Name]
(3-ethyloxetan-3-yl)methyl 2-methylprop-2-enoate
[37674-57-0] [RN]
3-Ethyl-3-(methacryloyloxy)methyloxetane
CC(C(OCC1(CC)COC1)=O)=C
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 239.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 93.1±14.4 °C
    Index of Refraction: 1.449
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.82
    ACD/KOC (pH 5.5): 305.76
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.82
    ACD/KOC (pH 7.4): 305.76
    Polar Surface Area: 36 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 183.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  628.4
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3680.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-007  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.282E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -4.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3027
   Biowin2 (Non-Linear Model)     :   0.3361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7283
   Biowin6 (MITI Non-Linear Model):   0.7978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0778
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 7.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  3.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.000292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2046 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.092 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.55
      Log Koc:  1.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.063E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.663  years  
  Kb Half-Life at pH 7:     206.629  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.033 (BCF = 10.79)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2723  hours   (113.5 days)
    Half-Life from Model Lake : 2.982E+004  hours   (1242 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.326           7.17         1000       
   Water     25.8            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 918 hr

    Click to predict properties on the Chemicalize site


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