ChemSpider 2D Image | 2-Methyl-2-propanyl N-{[4-({4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]phenyl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninate | C24H33N5O6

2-Methyl-2-propanyl N-{[4-({4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]phenyl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninate

  • Molecular FormulaC24H33N5O6
  • Average mass487.549 Da
  • Monoisotopic mass487.243073 Da
  • ChemSpider ID20577858

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[[[4-[[4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]anilino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]propanoic acid tert-butyl ester
2-Methyl-2-propanyl N-{[4-({4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]phenyl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-{[4-({4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]phenyl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninat [German] [ACD/IUPAC Name]
L-Alanine, N-[[4-[[[4-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]phenyl]amino]carbonyl]-1H-imidazol-5-yl]carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-{[4-({4-[({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)méthyl]phényl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(2S)-2-[[4-[[4-[(tert-butoxycarbonylamino)methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propionic acid tert-butyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.35
ACD/KOC (pH 5.5): 490.66
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.90
ACD/KOC (pH 7.4): 472.91
Polar Surface Area: 152 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 394.3±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-018  (Modified Grain method)
    Subcooled liquid VP: 1.36E-014 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):  0.7037
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.060E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -19.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8216
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1120
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0036
 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):  1.81E-012 Pa (1.36E-014 mm Hg)
  Log Koa (Koawin est  ): 23.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+006 
       Octanol/air (Koa) model:  4.57E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8849 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.7
      Log Koc:  2.482 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.670E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.315  years  
  Kb Half-Life at pH 7:      13.154  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.084 (BCF = 121.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.363E+018  hours   (9.848E+016 days)
    Half-Life from Model Lake : 2.578E+019  hours   (1.074E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       1.69e-007       4.02         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.74e+003 hr

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