ChemSpider 2D Image | 2-{4-[2-(4-{2-[2-(Methacryloyloxy)ethoxy]ethoxy}phenyl)-2-propanyl]phenoxy}ethyl methacrylate | C29H36O7

2-{4-[2-(4-{2-[2-(Methacryloyloxy)ethoxy]ethoxy}phenyl)-2-propanyl]phenoxy}ethyl methacrylate

  • Molecular FormulaC29H36O7
  • Average mass496.592 Da
  • Monoisotopic mass496.246094 Da
  • ChemSpider ID93240

More details:

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

2-[4-[1-Methyl-1-[4-[2-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethoxy]ethoxy]phenyl]ethyl]phenoxy]ethyl 2-methyl-2-propenoate
2-{4-[2-(4-{2-[2-(Methacryloyloxy)ethoxy]ethoxy}phenyl)-2-propanyl]phenoxy}ethyl methacrylate [ACD/IUPAC Name]
2-{4-[2-(4-{2-[2-(Methacryloyloxy)ethoxy]ethoxy}phenyl)-2-propanyl]phenoxy}ethylmethacrylat [German] [ACD/IUPAC Name]
2-{4-[2-(4-{2-[2-(Methacryloyloxy)ethoxy]ethoxy}phenyl)propan-2-yl]phenoxy}ethyl methacrylate
2-Propenoic acid, 2-methyl-, 2-(4-(1-methyl-1-(4-(2-(2-((2-methyl-1-oxo-2-propenyl)oxy)ethoxy)ethoxy)phenyl)ethyl)phenoxy)ethyl ester
2-Propenoic acid, 2-methyl-, 2-[4-[1-methyl-1-[4-[2-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethoxy]ethoxy]phenyl]ethyl]phenoxy]ethyl ester [ACD/Index Name]
65133-66-6 [RN]
Méthacrylate de 2-{4-[2-(4-{2-[2-(méthacryloyloxy)éthoxy]éthoxy}phényl)-2-propanyl]phénoxy}éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 2-[4-[1-methyl-1-[4-[2-[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethoxy]ethoxy]phenyl]ethyl]phenoxy]ethyl ester
67520-11-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 253.9±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 137.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 43332.63
ACD/KOC (pH 5.5): 72546.30
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 43332.63
ACD/KOC (pH 7.4): 72546.30
Polar Surface Area: 80 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 451.9±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  0.002798
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -10.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5920
   Biowin2 (Non-Linear Model)     :   0.9695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0451  (months      )
   Biowin4 (Primary Survey Model) :   3.5802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7704
   Biowin6 (MITI Non-Linear Model):   0.4375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2755
 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):  1.14E-006 Pa (8.54E-009 mm Hg)
  Log Koa (Koawin est  ): 17.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  4.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.8893 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.557E+004
      Log Koc:  4.551 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.400E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.569  years  
  Kb Half-Life at pH 7:      15.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.196 (BCF = 1.57e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.155E+009  hours   (1.731E+008 days)
    Half-Life from Model Lake : 4.533E+010  hours   (1.889E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.000104        1.82         1000       
   Water     1.75            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  52.3            1.3e+004     0          
     Persistence Time: 5.7e+003 hr

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