ChemSpider 2D Image | 2,15-Dihydroxy-5,8,11-trimethyl-4,7,10,13-tetraoxahexadecane-1,16-diyl bisacrylate | C21H36O10

2,15-Dihydroxy-5,8,11-trimethyl-4,7,10,13-tetraoxahexadecane-1,16-diyl bisacrylate

  • Molecular FormulaC21H36O10
  • Average mass448.504 Da
  • Monoisotopic mass448.230835 Da
  • ChemSpider ID3357612

More details:

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

2,15-Dihydroxy-5,8,11-trimethyl-4,7,10,13-tetraoxahexadecan-1,16-diyl-bisacrylat [German] [ACD/IUPAC Name]
2,15-Dihydroxy-5,8,11-trimethyl-4,7,10,13-tetraoxahexadecane-1,16-diyl bisacrylate [ACD/IUPAC Name]
2-Propenoic acid, 2,15-dihydroxy-5,8,11-trimethyl-4,7,10,13-tetraoxahexadecane-1,16-diyl ester [ACD/Index Name]
Bisacrylate de 2,15-dihydroxy-5,8,11-triméthyl-4,7,10,13-tétraoxahexadécane-1,16-diyle [French] [ACD/IUPAC Name]
156884-88-7 [RN]
2,15-DIHYDROXY-5,8,11-TRIMETHYL-16-(PROP-2-ENOYLOXY)-4,7,10,13-TETRAOXAHEXADECAN-1-YL PROP-2-ENOATE
Tri(propylene glycol) glycerolate diacrylate

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

475785_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 176.3±23.6 °C
Index of Refraction: 1.480
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 72.26
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 72.26
Polar Surface Area: 130 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 394.7±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-010 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):  3468
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-020  atm-m3/mole
   Group Method:   1.81E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.914E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -17.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1896
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7737  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8785  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5244
   Biowin6 (MITI Non-Linear Model):   0.2291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9109
 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):  5.91E-008 Pa (4.43E-010 mm Hg)
  Log Koa (Koawin est  ): 17.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.8 
       Octanol/air (Koa) model:  4.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1197 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 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): 1 (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 :  4.880E-002  L/mol-sec
  Kb Half-Life at pH 8:     164.381  days   
  Kb Half-Life at pH 7:       4.501  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+016  hours   (1.042E+015 days)
    Half-Life from Model Lake : 2.727E+017  hours   (1.136E+016 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       2.58e-009       2.05         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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