ChemSpider 2D Image | 2,5,8,11-Tetraoxatridecan-13-yl methacrylate | C13H24O6

2,5,8,11-Tetraoxatridecan-13-yl methacrylate

  • Molecular FormulaC13H24O6
  • Average mass276.326 Da
  • Monoisotopic mass276.157288 Da
  • ChemSpider ID84558

More details:

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

2,5,8,11-Tetraoxatridecan-13-yl methacrylate [ACD/IUPAC Name]
2,5,8,11-Tetraoxatridecan-13-ylmethacrylat [German] [ACD/IUPAC Name]
260-743-3 [EINECS]
2-Propenoic acid, 2-methyl-, 3,6,9,12-tetraoxatridec-1-yl ester [ACD/Index Name]
3,6,9,12-Tetraoxatridec-1-yl 2-methyl-2-propenoate
57454-26-9 [RN]
Méthacrylate de 2,5,8,11-tétraoxatridécan-13-yle [French] [ACD/IUPAC Name]
2,5,8,11-TETRAOXATRIDECAN-13-YL 2-METHYLPROP-2-ENOATE
26915-72-0 [RN]
3,6,9,12-tetraoxatridec-1-yl methacrylate

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

447935_ALDRICH [DBID]
447943_ALDRICH [DBID]
447951_ALDRICH [DBID]
457876_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 145.7±23.8 °C
Index of Refraction: 1.442
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 37.34
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 37.34
Polar Surface Area: 63 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 267.0±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.000604 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):  1.186e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8248e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-012  atm-m3/mole
   Group Method:   6.14E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.009E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -9.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5993
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6482
   Biowin6 (MITI Non-Linear Model):   0.5244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1193
 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):  0.0805 Pa (0.000604 mm Hg)
  Log Koa (Koawin est  ): 9.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E-005 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  0.0793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8483 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.000E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.138  years  
  Kb Half-Life at pH 7:      31.376  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.585E+011  hours   (6.605E+009 days)
    Half-Life from Model Lake : 1.729E+012  hours   (7.205E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.51e-008       3.19         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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