ChemSpider 2D Image | 4,13-Dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl bis(2-methylacrylate) | C20H32N2O8

4,13-Dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl bis(2-methylacrylate)

  • Molecular FormulaC20H32N2O8
  • Average mass428.477 Da
  • Monoisotopic mass428.215851 Da
  • ChemSpider ID555330

More details:

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

19-Methyl-4,13,18-trioxo-3,14,17-trioxa-5,12-diazaicos-19-en-1-yl methacrylate
2-Propenoic acid, 2-methyl-, 4,13-dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl ester [ACD/Index Name]
4,13-Dioxo-3,14-dioxa-5,12-diazahexadecan-1,16-diyl-bis(2-methylacrylat) [German] [ACD/IUPAC Name]
4,13-Dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl bis(2-methylacrylate) [ACD/IUPAC Name]
Bis(2-méthylacrylate) de 4,13-dioxo-3,14-dioxa-5,12-diazahexadécane-1,16-diyle [French] [ACD/IUPAC Name]
19-methyl-4,13,18-trioxo-3,14,17-trioxa-5,12-diazaicos-19-en-1-yl 2-methylacrylate (non-preferred name)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.3±28.7 °C
Index of Refraction: 1.481
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.35
ACD/KOC (pH 5.5): 1462.31
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.35
ACD/KOC (pH 7.4): 1462.27
Polar Surface Area: 129 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 380.0±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 3.17E-007 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):  2.532
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.362E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -12.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0510
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5576
   Biowin6 (MITI Non-Linear Model):   0.5827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9864
 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):  4.23E-005 Pa (3.17E-007 mm Hg)
  Log Koa (Koawin est  ): 16.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.071 
       Octanol/air (Koa) model:  3.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.2414 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1889
      Log Koc:  3.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.481E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.483  years  
  Kb Half-Life at pH 7:      14.833  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.919 (BCF = 83.06)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.652E+011  hours   (1.105E+010 days)
    Half-Life from Model Lake : 2.893E+012  hours   (1.205E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       1.41e-007       2.56         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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