ChemSpider 2D Image | Ximelagatran | C24H35N5O5

Ximelagatran

  • Molecular FormulaC24H35N5O5
  • Average mass473.565 Da
  • Monoisotopic mass473.263824 Da
  • ChemSpider ID7848559
  • defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



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

192939-46-1 [RN]
Ethyl (((1R)-1-cyclohexyl-2-((2S)-2-((4-(hydroxycarbamimidoyl)benzyl)carbamoyl)azetidin-1-yl-2-oxoethyl)amino)acetate
Ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N-hydroxycarbamimidoyl)benzyl]carbamoyl}-1-azetidinyl]-2-oxoethyl}glycinate [ACD/IUPAC Name]
Ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N'-hydroxycarbamimidoyl)benzyl]carbamoyl}azetidin-1-yl]-2-oxoethyl}glycinate
Ethyl-N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N-hydroxycarbamimidoyl)benzyl]carbamoyl}-1-azetidinyl]-2-oxoethyl}glycinat [German] [ACD/IUPAC Name]
Exanta [Trade name]
Exarta [Trade name]
Glycine, N-[(1R)-1-cyclohexyl-2-[(2S)-2-[[[[4-[(hydroxyamino)iminomethyl]phenyl]methyl]amino]carbonyl]-1-azetidinyl]-2-oxoethyl]-, ethyl ester [ACD/Index Name]
H 376/95
H 376-95
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01981 [DBID]
H 37695 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 125.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.08
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 144 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 349.4±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-019  (Modified Grain method)
    Subcooled liquid VP: 1.74E-016 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):  339.7
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7902e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -20.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2704
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2089  (months      )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1223
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2942
 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-014 Pa (1.74E-016 mm Hg)
  Log Koa (Koawin est  ): 20.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+008 
       Octanol/air (Koa) model:  1.81E+008 
   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 = 158.2797 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 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    :  4.873E+005
      Log Koc:  5.688 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+019  hours   (4.213E+017 days)
    Half-Life from Model Lake : 1.103E+020  hours   (4.596E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.66e-005       1.62         1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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