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Search term: MF = 'C_{23}H_{38}N_{2}O_{8}'
ChemSpider 2D Image | Diethyl (2,4,4-trimethyl-1,6-hexanediyl)bis[(methacryloyloxy)carbamate] | C23H38N2O8

Diethyl (2,4,4-trimethyl-1,6-hexanediyl)bis[(methacryloyloxy)carbamate]

  • Molecular FormulaC23H38N2O8
  • Average mass470.556 Da
  • Monoisotopic mass470.262817 Da
  • ChemSpider ID11286505

More details:

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

(2,4,4-Triméthyl-1,6-hexanediyl)bis[(méthacryloyloxy)carbamate] de diéthyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-(2,4,4-trimethyl-1,6-hexanediyl)bis[N-[(2-methyl-1-oxo-2-propen-1-yl)oxy]-, ethyl ethyl ester [ACD/Index Name]
Diethyl (2,4,4-trimethyl-1,6-hexanediyl)bis[(methacryloyloxy)carbamate] [ACD/IUPAC Name]
Diethyl-(2,4,4-trimethyl-1,6-hexandiyl)bis[(methacryloyloxy)carbamat] [German] [ACD/IUPAC 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: 512.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.7±32.9 °C
Index of Refraction: 1.484
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1937.90
ACD/KOC (pH 5.5): 7846.37
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1937.90
ACD/KOC (pH 7.4): 7846.37
Polar Surface Area: 112 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 426.8±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-008  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  0.05952
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -8.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3396
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9472  (months      )
   Biowin4 (Primary Survey Model) :   3.0154  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3467
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3592
 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):  5.51E-005 Pa (4.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4482 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 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): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.059E+004
      Log Koc:  4.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.228E+002  L/mol-sec
  Kb Half-Life at pH 8:      15.981  minutes
  Kb Half-Life at pH 7:       2.664  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.148 (BCF = 1407)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.957E+007  hours   (1.649E+006 days)
    Half-Life from Model Lake : 4.316E+008  hours   (1.798E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.000412        2.68         1000       
   Water     6.18            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  18.9            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

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