ChemSpider 2D Image | 1,6-Hexanediol diacrylate | C12H18O4

1,6-Hexanediol diacrylate

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID23890

More details:






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

1,6-Hexanediol diacrylate
1,6-Hexandiyl-bisacrylat [German] [ACD/IUPAC Name]
1,6-Hexanediyl bisacrylate [ACD/IUPAC Name]
13048-33-4 [RN]
235-921-9 [EINECS]
2-Propenoic acid, 1,6-hexanediyl ester [ACD/Index Name]
6-(prop-2-enoyloxy)hexyl prop-2-enoate
AT1430000
Bisacrylate de 1,6-hexanediyle [French] [ACD/IUPAC Name]
FY751V5MMY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

246816_ALDRICH [DBID]
BRN 1870540 [DBID]
C 716 [DBID]
CCRIS 4823 [DBID]
HSDB 6109 [DBID]
NCGC00091257-01 [DBID]
NCGC00091257-02 [DBID]
SR 238 [DBID]
SR238B [DBID]
UNII:FY751V5MMY [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/38-43 Alfa Aesar 43203
      39 Alfa Aesar 43203
      Corrosive/skin and respiratory sensitizer/light sensitive/keep cold SynQuest 2323-1-05, 72045
      H315-H319-H317 Alfa Aesar 43203
      P261-P280-P305+P351+P338-P362-P363-P501a Alfa Aesar 43203
      R34,R41,R42,R43 SynQuest 2323-1-05, 72045
      S13,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 2323-1-05, 72045
      Warning Alfa Aesar 43203
      WARNING: Irritates skin and eyes Alfa Aesar 43203
  • Gas Chromatography
    • Retention Index (Kovats):

      1529 (estimated with error: 47) NIST Spectra mainlib_290806, replib_76099
    • Retention Index (Normal Alkane):

      1599 (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: 13048334; 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
      1604 (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: 13048334; 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):

      1599 (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: 13048334; 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
      1604 (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: 13048334; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 302.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 142.3±21.6 °C
Index of Refraction: 1.454
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.20
ACD/KOC (pH 5.5): 707.34
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.20
ACD/KOC (pH 7.4): 707.34
Polar Surface Area: 53 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 223.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0166  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  74.86
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-007  atm-m3/mole
   Group Method:   3.70E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.602E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -4.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9882
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9792  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0601
   Biowin6 (MITI Non-Linear Model):   0.9743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8946
 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):  2.21 Pa (0.0166 mm Hg)
  Log Koa (Koawin est  ): 7.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7384 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.2
      Log Koc:  2.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.141E-002  L/mol-sec
  Kb Half-Life at pH 8:     193.710  days   
  Kb Half-Life at pH 7:       5.303  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.671 (BCF = 46.83)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.38E+004  hours   (991.8 days)
    Half-Life from Model Lake : 2.598E+005  hours   (1.083E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.346           8.28         1000       
   Water     20.5            360          1000       
   Soil      78.7            720          1000       
   Sediment  0.399           3.24e+003    0          
     Persistence Time: 594 hr




                    

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