ChemSpider 2D Image | PETA | C14H18O7

PETA

  • Molecular FormulaC14H18O7
  • Average mass298.289 Da
  • Monoisotopic mass298.105255 Da
  • ChemSpider ID17977

More details:






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

222-540-8 [EINECS]
2-propenoic acid, 3-hydroxy-2,2-bis[[(1-oxo-2-propen-1-yl)oxy]methyl]propyl ester
3-(Acryloyloxy)-2-[(acryloyloxy)methyl]-2-(hydroxymethyl)propyl acrylate [ACD/IUPAC Name]
3-(acryloyloxy)-2-[(acryloyloxy)methyl]-2-(hydroxymethyl)propyl prop-2-enoate
3-(acryloyloxy)-2-[(acryloyloxy)methyl]-2-(hydroxymethyl)propyl prop-2-enoate (non-preferred name)
3-(Acryloyloxy)-2-[(acryloyloxy)methyl]-2-(hydroxymethyl)propyl-acrylat [German] [ACD/IUPAC Name]
3524-68-3 [RN]
Acrylate de 3-(acryloyloxy)-2-[(acryloyloxy)méthyl]-2-(hydroxyméthyl)propyle [French] [ACD/IUPAC Name]
MFCD00009607 [MDL number]
Pentaerythritol triacrylate
More...

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

PJJ1161ULF [DBID]
246794_ALDRICH [DBID]
76655_FLUKA [DBID]
CCRIS 3436 [DBID]
NCGC00091432-01 [DBID]
SR 444 [DBID]
UNII:PJJ1161ULF [DBID]
UNII-PJJ1161ULF [DBID]
ZINC04521768 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      viscous yellow liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable at room temperature, but potentially explosiveat elevated temperatures. Combustible, but may explodeif involved in a fire. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2460 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      36/38-43 Alfa Aesar 15705
      39 Alfa Aesar 15705
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 15705
      H315-H319-H317 Alfa Aesar 15705
      P261-P280-P305+P351+P338-P362-P363-P501a Alfa Aesar 15705
      Safety glasses, adequate ventilation. Use full faceprotection if this material is to be heated, and prepare a riskassessment before starting work. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 15705
  • Gas Chromatography
    • Retention Index (Kovats):

      2043 (estimated with error: 89) NIST Spectra mainlib_238077, replib_76074
    • Retention Index (Normal Alkane):

      1970 (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: 3524683; 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):

      1970 (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: 3524683; 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: 427.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±6.0 kJ/mol
Flash Point: 153.5±22.2 °C
Index of Refraction: 1.488
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.12
ACD/KOC (pH 5.5): 95.89
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.12
ACD/KOC (pH 7.4): 95.89
Polar Surface Area: 99 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 252.9±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0358  (Modified Grain method)
    BP  (exp database):  205-215 deg C
    Subcooled liquid VP: 0.0491 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):  6832
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6258.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-014  atm-m3/mole
   Group Method:   5.35E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1029
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9085  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3380
   Biowin6 (MITI Non-Linear Model):   0.9903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5924
 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):  6.55 Pa (0.0491 mm Hg)
  Log Koa (Koawin est  ): 13.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-007 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-005 
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2902 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.442 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.525000 E-17 cm3/molecule-sec
      Half-Life =     2.183 Days (at 7E11 mol/cm3)
      Half-Life =     52.389 Hrs
   Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.97
      Log Koc:  1.763 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.421E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.330  days   
  Kb Half-Life at pH 7:       9.071  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.89E+013  hours   (7.875E+011 days)
    Half-Life from Model Lake : 2.062E+014  hours   (8.591E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.21e-009       6.08         1000       
   Water     35.3            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr




                    

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