ChemSpider 2D Image | 2,2-Bis[(allyloxy)methyl]butyl methacrylate | C16H26O4

2,2-Bis[(allyloxy)methyl]butyl methacrylate

  • Molecular FormulaC16H26O4
  • Average mass282.375 Da
  • Monoisotopic mass282.183105 Da
  • ChemSpider ID79784

More details:

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

2,2-Bis[(2-propen-1-yloxy)methyl]butyl 2-methyl-2-propenoate
2,2-Bis[(allyloxy)methyl]butyl methacrylate [ACD/IUPAC Name]
2,2-Bis[(allyloxy)methyl]butylmethacrylat [German] [ACD/IUPAC Name]
20241-99-0 [RN]
243-635-0 [EINECS]
2-Propenoic acid, 2-methyl-, 2,2-bis((2-propenyloxy)methyl)butyl ester
2-Propenoic acid, 2-methyl-, 2,2-bis[(2-propen-1-yloxy)methyl]butyl ester [ACD/Index Name]
Méthacrylate de 2,2-bis[(allyloxy)méthyl]butyle [French] [ACD/IUPAC Name]
2,2-bis(allyloxymethyl)butyl methacrylate
2,2-BIS[(PROP-2-EN-1-YLOXY)METHYL]BUTYL 2-METHYLPROP-2-ENOATE
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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: 352.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 149.3±27.9 °C
Index of Refraction: 1.459
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.28
ACD/KOC (pH 5.5): 2916.59
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.28
ACD/KOC (pH 7.4): 2916.59
Polar Surface Area: 45 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 294.0±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000269  (Modified Grain method)
    Subcooled liquid VP: 0.00071 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):  9.181
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   9.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0914
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6332
   Biowin6 (MITI Non-Linear Model):   0.4622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4322
 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):  0.0947 Pa (0.00071 mm Hg)
  Log Koa (Koawin est  ): 9.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2906 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.537500 E-17 cm3/molecule-sec
      Half-Life =     0.324 Days (at 7E11 mol/cm3)
      Half-Life =      7.775 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.52
      Log Koc:  1.842 

 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 = 2.211 (BCF = 162.4)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.082E+005  hours   (4510 days)
    Half-Life from Model Lake : 1.181E+006  hours   (4.92E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.037           1.94         1000       
   Water     14              900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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