ChemSpider 2D Image | Otamixaban | C25H26N4O4

Otamixaban

  • Molecular FormulaC25H26N4O4
  • Average mass446.498 Da
  • Monoisotopic mass446.195404 Da
  • ChemSpider ID4593439
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



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

(2R,3R)-2-(3-Carbamimidoylbenzyl)-3-{[4-(1-oxydo-4-pyridinyl)benzoyl]amino}butanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-[(Z)-aminoiminomethyl]-α-[(1R)-1-[[4-(1-oxido-4-pyridinyl)benzoyl]amino]ethyl]-, methyl ester, (αR)- [ACD/Index Name]
Methyl (2R,3R)-2-(3-carbamimidoylbenzyl)-3-{[4-(1-oxido-4-pyridinyl)benzoyl]amino}butanoate [ACD/IUPAC Name]
Methyl-(2R,3R)-2-(3-carbamimidoylbenzyl)-3-{[4-(1-oxido-4-pyridinyl)benzoyl]amino}butanoat [German] [ACD/IUPAC Name]
Otamixaban [Wiki]
(2R,3R)-2-(3-amidinobenzyl)-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butyric acid methyl ester
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyridin-4-yl)-benzoylamino]-butyric acid methyl ester
(2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[[4-(1-oxido-4-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester
193153-04-7 [RN]
4-(4-(((2R,3R)-3-(3-carbamimidoylbenzyl)-4-methoxy-4-oxobutan-2-yl)carbamoyl)phenyl)pyridine 1-oxide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 131 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 354.8±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-017  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  8.759
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.810E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9735
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2214  (months      )
   Biowin4 (Primary Survey Model) :   3.5679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2065
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3177
 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):  5.53E-012 Pa (4.15E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2719 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.409 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    :  1.801E+006
      Log Koc:  6.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.325 (BCF = 21.16)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.408E+014  hours   (1.836E+013 days)
    Half-Life from Model Lake : 4.808E+015  hours   (2.003E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000721        4.82         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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