ChemSpider 2D Image | 5-Carbamoyl-1H-imidazol-4-yl 1-adamantanecarboxylate | C15H19N3O3

5-Carbamoyl-1H-imidazol-4-yl 1-adamantanecarboxylate

  • Molecular FormulaC15H19N3O3
  • Average mass289.330 Da
  • Monoisotopic mass289.142639 Da
  • ChemSpider ID58031

More details:

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

1-Adamantanecarboxylate de 5-carbamoyl-1H-imidazol-4-yle [French] [ACD/IUPAC Name]
5-Carbamoyl-1H-imidazol-4-yl 1-adamantanecarboxylate [ACD/IUPAC Name]
5-Carbamoyl-1H-imidazol-4-yl-1-adamantancarboxylat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 5-(aminocarbonyl)-1H-imidazol-4-yl ester [ACD/Index Name]
5-(Aminocarbonyl)-1H-imidazol-4-yl tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylate
5-carbamoyl-1H-imidazol-4-yl-1-adamantanecarboxylate
5-Carbamoyl-1H-imidazole-4-yl adamantane-1'-carboxylate
66148-57-0 [RN]
Tricyclo(3.3.1.1(3,7))decane-1-carboxylic acid, 5-(aminocarbonyl)-1H-imidazol-4-yl ester
Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acid, 5-(aminocarbonyl)-1H-imidazol-4-yl ester

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

SL-1233 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 549.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.3±25.9 °C
Index of Refraction: 1.636
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.14
ACD/KOC (pH 5.5): 329.78
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 22.98
ACD/KOC (pH 7.4): 327.45
Polar Surface Area: 98 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 207.6±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-011  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  223.4
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  884.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.669E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -12.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5533
   Biowin6 (MITI Non-Linear Model):   0.2799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5913
 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):  8.23E-007 Pa (6.17E-009 mm Hg)
  Log Koa (Koawin est  ): 14.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65 
       Octanol/air (Koa) model:  37.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4133 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.826 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    :  313.4
      Log Koc:  2.496 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.237E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.861  days   
  Kb Half-Life at pH 7:       1.776  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.925 (BCF = 8.41)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.882E+010  hours   (2.034E+009 days)
    Half-Life from Model Lake : 5.326E+011  hours   (2.219E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       4.03e-005       5.65         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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