ChemSpider 2D Image | Diethyl 1-benzyl-1H-imidazole-4,5-dicarboxylate | C16H18N2O4

Diethyl 1-benzyl-1H-imidazole-4,5-dicarboxylate

  • Molecular FormulaC16H18N2O4
  • Average mass302.325 Da
  • Monoisotopic mass302.126648 Da
  • ChemSpider ID745014

More details:

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

1232-51-5 [RN]
1-Benzyl-1H-imidazole-4,5-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
1H-Imidazole-4,5-dicarboxylic acid, 1-(phenylmethyl)-, diethyl ester [ACD/Index Name]
Diethyl 1-benzyl-1H-imidazole-4,5-dicarboxylate [ACD/IUPAC Name]
Diethyl-1-benzyl-1H-imidazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
AC1LGVET
AGN-PC-0JX1G1
AJ-20386
AKOS022186774
diethyl 1-benzylimidazole-4,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-776/42801631 [DBID]
ZINC00387428 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 438.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 219.0±24.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.32
    ACD/KOC (pH 5.5): 995.54
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.32
    ACD/KOC (pH 7.4): 995.55
    Polar Surface Area: 70 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 254.5±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-007  (Modified Grain method)
    Subcooled liquid VP: 2.12E-006 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):  34.86
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -7.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0801
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8335  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.5459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7109
 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):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8645 E-12 cm3/molecule-sec
      Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.5
      Log Koc:  2.713 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.584 (BCF = 38.38)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.152E+006  hours   (8.968E+004 days)
    Half-Life from Model Lake : 2.348E+007  hours   (9.783E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0119          20           1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.269           3.24e+003    0          
     Persistence Time: 770 hr

    Click to predict properties on the Chemicalize site


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