ChemSpider 2D Image | Ethyl 4-({1-isopropyl-5-[(3-methylbutanoyl)amino]-1H-benzimidazol-2-yl}methyl)-1-piperazinecarboxylate | C23H35N5O3

Ethyl 4-({1-isopropyl-5-[(3-methylbutanoyl)amino]-1H-benzimidazol-2-yl}methyl)-1-piperazinecarboxylate

  • Molecular FormulaC23H35N5O3
  • Average mass429.556 Da
  • Monoisotopic mass429.273987 Da
  • ChemSpider ID13144177

More details:

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

1-Piperazinecarboxylic acid, 4-[[1-(1-methylethyl)-5-[(3-methyl-1-oxobutyl)amino]-1H-benzimidazol-2-yl]methyl]-, ethyl ester [ACD/Index Name]
4-({1-Isopropyl-5-[(3-méthylbutanoyl)amino]-1H-benzimidazol-2-yl}méthyl)-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-({1-isopropyl-5-[(3-methylbutanoyl)amino]-1H-benzimidazol-2-yl}methyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-({1-isopropyl-5-[(3-methylbutanoyl)amino]-1H-benzimidazol-2-yl}methyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.8±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 121.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 43.40
ACD/KOC (pH 5.5): 344.57
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 174.21
ACD/KOC (pH 7.4): 1383.24
Polar Surface Area: 80 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 355.5±7.0 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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-014  (Modified Grain method)
    Subcooled liquid VP: 1.74E-011 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):  5.525
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -14.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6275
   Biowin2 (Non-Linear Model)     :   0.1661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8942  (months      )
   Biowin4 (Primary Survey Model) :   3.3390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5201
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2579
 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):  2.32E-009 Pa (1.74E-011 mm Hg)
  Log Koa (Koawin est  ): 17.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  9.31E+004 
   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 = 245.9965 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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    :  1.146E+005
      Log Koc:  5.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.608 (BCF = 40.52)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+013  hours   (7.839E+011 days)
    Half-Life from Model Lake : 2.052E+014  hours   (8.552E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       3.17e-005       1.04         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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