ChemSpider 2D Image | 5-Boc -4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid | C12H17N3O4

5-Boc -4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

  • Molecular FormulaC12H17N3O4
  • Average mass267.281 Da
  • Monoisotopic mass267.121918 Da
  • ChemSpider ID2411146

More details:

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

5-(tert-Butoxycarbonyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-6-carbonsäure [German] [ACD/IUPAC Name]
5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid [ACD/IUPAC Name]
5-Boc -4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
5H-Imidazo[4,5-c]pyridine-5,6-dicarboxylic acid, 3,4,6,7-tetrahydro-, 5-(1,1-dimethylethyl) ester [ACD/Index Name]
953061-59-1 [RN]
Acide 5-{[(2-méthyl-2-propanyl)oxy]carbonyl}-4,5,6,7-tétrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylique [French] [ACD/IUPAC Name]
3,4,6,7-Tetrahydro-imidazo[4,5-c]pyridine-5,6-dicarboxylic acid 5-tert-butyl ester
5-[(tert-butoxy)carbonyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
5-[(tert-butyl)oxycarbonyl]-4,5,6,7-tetrahydroimidazo[5,4-c]pyridine-6-carboxy lic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10113353 [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: 533.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.2±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 198.3±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  5231
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -13.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6433
   Biowin2 (Non-Linear Model)     :   0.4304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8193  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2648
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 14.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  43.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7326 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.98
      Log Koc:  1.301 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.774E-014  L/mol-sec
  Kb Half-Life at pH 8: 3.804E+011  years  
  Kb Half-Life at pH 7: 3.804E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.288E+011  hours   (2.204E+010 days)
    Half-Life from Model Lake : 5.769E+012  hours   (2.404E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.86e-007       3.26         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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