ChemSpider 2D Image | 1,1,1-TRIMETHYLOL ETHANE TRIACRYLATE | C14H18O6

1,1,1-TRIMETHYLOL ETHANE TRIACRYLATE

  • Molecular FormulaC14H18O6
  • Average mass282.289 Da
  • Monoisotopic mass282.110352 Da
  • ChemSpider ID79603

More details:






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

1,1,1-TRIMETHYLOL ETHANE TRIACRYLATE
19778-85-9 [RN]
243-294-8 [EINECS]
2-Methyl-2-(((1-oxoallyl)oxy)methyl)propane-1,3-diyl diacrylate
2-propenoic acid, 2-methyl-3-[(1-oxo-2-propen-1-yl)oxy]-2-[[(1-oxo-2-propen-1-yl)oxy]methyl]propyl ester
3-(Acryloyloxy)-2-[(acryloyloxy)methyl]-2-methylpropyl acrylate [ACD/IUPAC Name]
3-(Acryloyloxy)-2-[(acryloyloxy)methyl]-2-methylpropyl-acrylat [German] [ACD/IUPAC Name]
Acrylate de 3-(acryloyloxy)-2-[(acryloyloxy)méthyl]-2-méthylpropyle [French] [ACD/IUPAC Name]
1,1,1-Trimethylolethane triacrylate
1,1,1-TRIMETHYLOLETHANETRIACRYLATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 366.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 158.9±22.4 °C
Index of Refraction: 1.471
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.07
ACD/KOC (pH 5.5): 297.82
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.07
ACD/KOC (pH 7.4): 297.82
Polar Surface Area: 79 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 255.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  146.6
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-010  atm-m3/mole
   Group Method:   4.66E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.117E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9518
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9739  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1755
   Biowin6 (MITI Non-Linear Model):   0.9754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3541
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 10.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  0.0031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2966 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.855 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): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  964.7
      Log Koc:  2.984 

 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 = 1.126 (BCF = 13.37)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.111E+008  hours   (8.796E+006 days)
    Half-Life from Model Lake : 2.303E+009  hours   (9.595E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       8.55e-005       6.72         1000       
   Water     19.5            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 744 hr




                    

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