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ChemSpider 2D Image | Ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate | C13H13N3O3

Ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate

  • Molecular FormulaC13H13N3O3
  • Average mass259.261 Da
  • Monoisotopic mass259.095703 Da
  • ChemSpider ID491029

More details:






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

1H-Imidazole-4-carboxylic acid, 5-[(phenylamino)carbonyl]-, ethyl ester
1H-Imidazole-5-carboxylic acid, 4-[(phenylamino)carbonyl]-, ethyl ester [ACD/Index Name]
4-(Phénylcarbamoyl)-1H-imidazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(phenylcarbamoyl)-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
ethyl 5-(phenylcarbamoyl)-1H-imidazole-4-carboxylate
Ethyl-4-(phenylcarbamoyl)-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]
4-Phenylaminocarbonyl-5-ethoxycarbonylimidazole
5671-92-1 [RN]
5-Phenylcarbamoyl-1H-imidazole-4-carboxylic acid ethyl ester
5-Phenylcarbamoyl-3H-imidazole-4-carboxylic acid ethyl ester
More...

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

BAS 00930518 [DBID]
BIM-0029390.P001 [DBID]
CBMicro_029314 [DBID]
Enamine_004348 [DBID]
ZINC00243045 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.5±24.6 °C
Index of Refraction: 1.637
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.08
ACD/KOC (pH 5.5): 111.25
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 3.97
ACD/KOC (pH 7.4): 87.01
Polar Surface Area: 84 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 194.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  693.5
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -12.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1365
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5103
   Biowin6 (MITI Non-Linear Model):   0.3876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0321
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  44.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6869 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.82
      Log Koc:  1.275 

 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 = 0.636 (BCF = 4.321)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+011  hours   (5.396E+009 days)
    Half-Life from Model Lake : 1.413E+012  hours   (5.886E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       9.12e-006       10.4         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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