ChemSpider 2D Image | Ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate | C14H15N3O3

Ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate

  • Molecular FormulaC14H15N3O3
  • Average mass273.287 Da
  • Monoisotopic mass273.111328 Da
  • ChemSpider ID740570

More details:

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

1H-Imidazole-5-carboxylic acid, 4-[[(4-methylphenyl)amino]carbonyl]-, ethyl ester [ACD/Index Name]
4-[(4-Méthylphényl)carbamoyl]-1H-imidazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-4-[(4-methylphenyl)carbamoyl]-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
313519-82-3 [RN]
5-p-Tolylcarbamoyl-3H-imidazole-4-carboxylic acid ethyl ester
AC1LI1YY
AGN-PC-0JWYHN
CHEMBL1580654
ETHYL 4-([(4-METHYLPHENYL)AMINO]CARBONYL)-1H-IMIDAZOLE-5-CARBOXYLATE
More...

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

AH-034/34346047 [DBID]
ChemDiv3_001236 [DBID]
ZINC00381383 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 439.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.8±27.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.44
    ACD/KOC (pH 5.5): 211.24
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.07
    ACD/KOC (pH 7.4): 171.06
    Polar Surface Area: 84 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 210.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-011  (Modified Grain method)
    Subcooled liquid VP: 5.55E-009 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):  197
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  796.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.210E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -12.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0564
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8193  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5018
   Biowin6 (MITI Non-Linear Model):   0.3373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4624
 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):  7.4E-007 Pa (5.55E-009 mm Hg)
  Log Koa (Koawin est  ): 14.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6273 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.49
      Log Koc:  1.484 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.057 (BCF = 11.4)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+011  hours   (5.016E+009 days)
    Half-Life from Model Lake : 1.313E+012  hours   (5.472E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.68e-005       9.29         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement