ChemSpider 2D Image | Dabigatran | C25H25N7O3

Dabigatran

  • Molecular FormulaC25H25N7O3
  • Average mass471.511 Da
  • Monoisotopic mass471.201874 Da
  • ChemSpider ID187412

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211914-51-1 [RN]
dabigatran [French] [INN]
dabigatrán [Spanish] [INN]
dabigatranum [Latin] [INN]
N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alanin [German] [ACD/IUPAC Name]
N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alanine [ACD/IUPAC Name]
N-[(2-{[(4-Carbamimidoylphényl)amino]méthyl}-1-méthyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alanine [French] [ACD/IUPAC Name]
N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-β-alanine
β-Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8027 [DBID]
BIBR 953 ZW [DBID]
BIBR953 [DBID]
I0VM4M70GC [DBID]
BIBR 953 [DBID]
BIBR-953 [DBID]
BIBR-953ZW [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: 797.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 121.6±3.0 kJ/mol
    Flash Point: 435.9±35.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 130.8±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 150 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 340.8±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) =  1.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  763.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  335.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.93E-019  (Modified Grain method)
        Subcooled liquid VP: 3.32E-015 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):  23.46
           log Kow used: 1.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  353.81 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Amines-acid
           Imidazoles-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.00E-028  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.626E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.95  (KowWin est)
      Log Kaw used:  -26.388  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  28.338
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4176
       Biowin2 (Non-Linear Model)     :   0.0199
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1184  (months      )
       Biowin4 (Primary Survey Model) :   3.6313  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4401
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2664
     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):  4.43E-013 Pa (3.32E-015 mm Hg)
      Log Koa (Koawin est  ): 28.338
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.78E+006 
           Octanol/air (Koa) model:  5.35E+015 
       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 = 128.2722 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.001 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    :  3.206E+004
          Log Koc:  4.506 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  1E-028 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.271E+025  hours   (5.297E+023 days)
        Half-Life from Model Lake : 1.387E+026  hours   (5.779E+024 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.20  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.11  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       5.69e-013       2            1000       
       Water     24.2            1.44e+003    1000       
       Soil      75.7            2.88e+003    1000       
       Sediment  0.0904          1.3e+004     0          
         Persistence Time: 1.85e+003 hr
    
    
    
    
                        

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