ChemSpider 2D Image | Bis[2-(adamantan-1-ylamino)-2-oxoethyl] (2E)-2-butenedioate | C28H38N2O6

Bis[2-(adamantan-1-ylamino)-2-oxoethyl] (2E)-2-butenedioate

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID10904548
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Butènedioate de bis[2-(adamantan-1-ylamino)-2-oxoéthyle] [French] [ACD/IUPAC Name]
2-Butenedioic acid, bis[2-oxo-2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl] ester, (2E)- [ACD/Index Name]
Bis[2-(adamantan-1-ylamino)-2-oxoethyl] (2E)-2-butenedioate [ACD/IUPAC Name]
Bis[2-(adamantan-1-ylamino)-2-oxoethyl]-(2E)-2-butendioat [German] [ACD/IUPAC Name]
(E)-but-2-enedioic acid bis[2-(1-adamantylamino)-2-keto-ethyl] ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.0±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 387.4±30.9 °C
Index of Refraction: 1.591
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.48
ACD/KOC (pH 5.5): 2474.41
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.48
ACD/KOC (pH 7.4): 2474.41
Polar Surface Area: 111 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 386.3±5.0 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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-015  (Modified Grain method)
    Subcooled liquid VP: 2.83E-012 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):  0.0222
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8450  (months      )
   Biowin4 (Primary Survey Model) :   3.6902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7273
   Biowin6 (MITI Non-Linear Model):   0.1932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9229
 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):  3.77E-010 Pa (2.83E-012 mm Hg)
  Log Koa (Koawin est  ): 18.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+003 
       Octanol/air (Koa) model:  7.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7677 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  59.6987 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.184 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8174
      Log Koc:  3.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.903E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.216  days   
  Kb Half-Life at pH 7:      42.155  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.373 (BCF = 2361)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.894E+011  hours   (3.706E+010 days)
    Half-Life from Model Lake : 9.702E+012  hours   (4.043E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.00314         4.31         1000       
   Water     5.02            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.4            1.3e+004     0          
     Persistence Time: 3.83e+003 hr




                    

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