Found 23 results

Search term: MF = 'C_{23}H_{38}N_{2}O_{8}'
ChemSpider 2D Image | Tetraethyl 2,2'-[(4R,5R)-2-(2,2-dimethylpropyl)-1-methyl-4,5-dihydro-1H-imidazole-4,5-diyl]dimalonate | C23H38N2O8

Tetraethyl 2,2'-[(4R,5R)-2-(2,2-dimethylpropyl)-1-methyl-4,5-dihydro-1H-imidazole-4,5-diyl]dimalonate

  • Molecular FormulaC23H38N2O8
  • Average mass470.556 Da
  • Monoisotopic mass470.262817 Da
  • ChemSpider ID9606236

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-Imidazole-4,5-diacetic acid, 2-(2,2-dimethylpropyl)-α,α'-bis(ethoxycarbonyl)-4,5-dihydro-1-methyl-, diethyl ester, (4R,5R)- [ACD/Index Name]
2,2'-[(4R,5R)-2-(2,2-Diméthylpropyl)-1-méthyl-4,5-dihydro-1H-imidazole-4,5-diyl]dimalonate de tétraéthyle [French] [ACD/IUPAC Name]
Tetraethyl 2,2'-[(4R,5R)-2-(2,2-dimethylpropyl)-1-methyl-4,5-dihydro-1H-imidazole-4,5-diyl]dimalonate [ACD/IUPAC Name]
Tetraethyl-2,2'-[(4R,5R)-2-(2,2-dimethylpropyl)-1-methyl-4,5-dihydro-1H-imidazol-4,5-diyl]dimalonat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.2±23.2 °C
Index of Refraction: 1.512
Molar Refractivity: 121.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 19.47
ACD/KOC (pH 5.5): 78.77
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 21.85
ACD/KOC (pH 7.4): 88.37
Polar Surface Area: 121 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 403.0±7.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  1.103
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0363
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9287
   Biowin6 (MITI Non-Linear Model):   0.7249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4298
 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):  2.71E-005 Pa (2.03E-007 mm Hg)
  Log Koa (Koawin est  ): 17.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  2.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.8 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6327 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.846E+005
      Log Koc:  5.835 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.300E-004  L/mol-sec
  Kb Half-Life at pH 8:     168.979  years  
  Kb Half-Life at pH 7:    1689.787  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.005 (BCF = 101.2)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+012  hours   (6.882E+010 days)
    Half-Life from Model Lake : 1.802E+013  hours   (7.507E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       3.57e-008       2.68         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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