ChemSpider 2D Image | Dimethyl 2-propyl-1H-imidazole-4,5-dicarboxylate | C10H14N2O4

Dimethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

  • Molecular FormulaC10H14N2O4
  • Average mass226.229 Da
  • Monoisotopic mass226.095352 Da
  • ChemSpider ID14268316

More details:






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

124750-59-0 [RN]
1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-, dimethyl ester [ACD/Index Name]
2-Propyl-1H-imidazole-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
2-propyl-1h-IMIDAZOLE-4,5-dicarboxylic acid dimethyl ester
Dimethyl 2-propyl-1H-imidazole-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2-propyl-1H-imidazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
[124750-59-0]
1H-imidazole-4,5-dicarboxylic acid,2-propyl-,dimethyl ester
2-propyl-1h-imidazole-4,5-dicarboxylicaciddimethylester
2-Propyl-4,5-imidazoledicarboxylic acid dimethyl ester
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 377.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.3±22.3 °C
Index of Refraction: 1.519
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.87
ACD/KOC (pH 5.5): 216.72
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.54
ACD/KOC (pH 7.4): 211.08
Polar Surface Area: 81 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 186.1±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-006  (Modified Grain method)
    Subcooled liquid VP: 2.6E-005 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):  2684
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.078E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -7.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0429
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7215
   Biowin6 (MITI Non-Linear Model):   0.7773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8453
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00347 Pa (2.6E-005 mm Hg)
  Log Koa (Koawin est  ): 9.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000865 
       Octanol/air (Koa) model:  0.000361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0303 
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  0.028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9001 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.58
      Log Koc:  1.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.269 (BCF = 1.858)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.906E+006  hours   (1.211E+005 days)
    Half-Life from Model Lake : 3.171E+007  hours   (1.321E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00674         6.6          1000       
   Water     32.1            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 625 hr




                    

Click to predict properties on the Chemicalize site






Advertisement