ChemSpider 2D Image | pentaerythritol tetraacrylate | C17H20O8

pentaerythritol tetraacrylate

  • Molecular FormulaC17H20O8
  • Average mass352.336 Da
  • Monoisotopic mass352.115814 Da
  • ChemSpider ID56323

More details:

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

2,2-Bis(((1-oxoallyl)oxy)methyl)-1,3-propanediyl diacrylate
2,2-Bis((acryloyloxy)methyl)propane-1,3-diyl diacrylate
225-644-1 [EINECS]
2-propenoic acid, 3-[(1-oxo-2-propen-1-yl)oxy]-2,2-bis[[(1-oxo-2-propen-1-yl)oxy]methyl]propyl ester
3-(Acryloyloxy)-2,2-bis[(acryloyloxy)methyl]propyl acrylate [ACD/IUPAC Name]
3-(acryloyloxy)-2,2-bis[(acryloyloxy)methyl]propyl prop-2-enoate
3-(Acryloyloxy)-2,2-bis[(acryloyloxy)methyl]propyl-acrylat [German] [ACD/IUPAC Name]
4986-89-4 [RN]
Acrylate de 3-(acryloyloxy)-2,2-bis[(acryloyloxy)méthyl]propyle [French] [ACD/IUPAC Name]
MFCD00015334 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

50LIA3DGN1 [DBID]
408263_ALDRICH [DBID]
SR295 [DBID]
UNII:50LIA3DGN1 [DBID]
UNII-50LIA3DGN1 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2111 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 10 min; Start time: 3 min; CAS no: 4986894; Active phase: MDN-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yoo, S.J.; Pace, G.V.; Khoo, B.K.; Lech, J.; Hartman, T.G., Mass spectrometry and gas chromatographic retention indices of selected UV/EB-Curable monomers and photoinitiators commonly used in food packaging print and coating formulations, RAD Tech. Report, , 2004, 60-68.) NIST Spectra nist ri

    • Retention Index (Linear):

      2111 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 10 min; Start time: 3 min; CAS no: 4986894; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yoo, S.J.; Pace, G.V.; Khoo, B.K.; Lech, J.; Hartman, T.G., Mass Spectrometry and Gas Chromatographic Retention Indices of Selected UV/EB-Curable Monomers and Photoinitiators Commonly Used in Food Packaging Print and Coating Formulations, Radtech Report, Radtech Report; Technical Paper, 2004, 8.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 196.0±27.4 °C
Index of Refraction: 1.484
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.92
ACD/KOC (pH 5.5): 205.16
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.92
ACD/KOC (pH 7.4): 205.16
Polar Surface Area: 105 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 303.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  69.48
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-013  atm-m3/mole
   Group Method:   6.89E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0926
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7693  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3784
   Biowin6 (MITI Non-Linear Model):   0.9900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4109
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00512 Pa (3.84E-005 mm Hg)
  Log Koa (Koawin est  ): 12.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000586 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0207 
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1724 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.700000 E-17 cm3/molecule-sec
      Half-Life =     1.637 Days (at 7E11 mol/cm3)
      Half-Life =     39.291 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.947E+004
      Log Koc:  4.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.228E-002  L/mol-sec
  Kb Half-Life at pH 8:     248.498  days   
  Kb Half-Life at pH 7:       6.803  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.046 (BCF = 11.11)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.595E+012  hours   (6.646E+010 days)
    Half-Life from Model Lake :  1.74E+013  hours   (7.25E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.31e-008       5.06         1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.0997          3.24e+003    0          
     Persistence Time: 736 hr

Click to predict properties on the Chemicalize site


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