ChemSpider 2D Image | diurethane dimethacrylate | C23H38N2O8

diurethane dimethacrylate

  • Molecular FormulaC23H38N2O8
  • Average mass470.556 Da
  • Monoisotopic mass470.262817 Da
  • ChemSpider ID149043

More details:

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

255-239-5 [EINECS]
2-Propenoic acid, 2-methyl-, 7,7,9-trimethyl-4,13-dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl ester [ACD/Index Name]
7,7,9,19-tetramethyl-4,13,18-trioxo-3,14,17-trioxa-5,12-diazaicos-19-en-1-yl 2-methylprop-2-enoate
7,7,9,19-Tetramethyl-4,13,18-trioxo-3,14,17-trioxa-5,12-diazaicos-19-en-1-yl methacrylate
7,7,9-Trimethyl-4,13-dioxo-3,14-dioxa-5,12-diazahexadecan-1,16-diyl-bis(2-methylacrylat) [German] [ACD/IUPAC Name]
7,7,9-Trimethyl-4,13-dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diol dimethacrylate
7,7,9-Trimethyl-4,13-dioxo-3,14-dioxa-5,12-diazahexadecane-1,16-diyl bis(2-methylacrylate) [ACD/IUPAC Name]
72869-86-4 [RN]
Bis(2-méthylacrylate) de 7,7,9-triméthyl-4,13-dioxo-3,14-dioxa-5,12-diazahexadécane-1,16-diyle [French] [ACD/IUPAC Name]
DI-2-METHACRYLOXYETHYL 2,2,4-TRIMETHYLHEXAMETHYLENEDICARBAMATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AAC5R928KV [DBID]
UNII:AAC5R928KV [DBID]
436909_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: 594.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±28.7 °C
Index of Refraction: 1.479
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1298.29
ACD/KOC (pH 5.5): 5890.47
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1298.26
ACD/KOC (pH 7.4): 5890.34
Polar Surface Area: 129 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 430.0±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.1089
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8470
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1342  (months      )
   Biowin4 (Primary Survey Model) :   3.8606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3518
   Biowin6 (MITI Non-Linear Model):   0.2006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1957
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 17.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  2.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8522 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.607 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): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7273
      Log Koc:  3.862 

 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 = 1.912 (BCF = 81.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+011  hours   (4.946E+009 days)
    Half-Life from Model Lake : 1.295E+012  hours   (5.395E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       4.25e-007       2.54         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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