ChemSpider 2D Image | roxifiban | C21H29N5O6

roxifiban

  • Molecular FormulaC21H29N5O6
  • Average mass447.485 Da
  • Monoisotopic mass447.211792 Da
  • ChemSpider ID154332
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

170902-47-3 [RN]
3-[[[(5R)-3-[4-(Aminoiminomethyl)phenyl]-4,5-dihydro-5-isoxazolyl]acetyl]amino]-N-(butoxycarbonyl)-L-alanine Methyl Ester
7619
L-Alanine, 3-[[2-[(5R)-3-[4-[(Z)-aminoiminomethyl]phenyl]-4,5-dihydro-5-isoxazolyl]acetyl]amino]-N-(butoxycarbonyl)-, methyl ester [ACD/Index Name]
Methyl N-(butoxycarbonyl)-3-({[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-L-alaninate [ACD/IUPAC Name]
Methyl-N-(butoxycarbonyl)-3-({[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-L-alaninat [German] [ACD/IUPAC Name]
N-(Butoxycarbonyl)-3-({2-[(5R)-3-(4-carbamimidoylphényl)-4,5-dihydro-1,2-oxazol-5-yl]acétyl}amino)-L-alaninate de méthyle [French] [ACD/IUPAC Name]
Q476FMZ72G
roxifiban [INN]
roxifiban [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DMP 754 [DBID]
DMP-754 [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: 1.603
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 165 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 330.6±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-014  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  224.2
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.63 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 :   2.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -17.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1068
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5479  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0992  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0700
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5350
 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):  5.04E-009 Pa (3.78E-011 mm Hg)
  Log Koa (Koawin est  ): 18.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  595 
       Octanol/air (Koa) model:  2.06E+006 
   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 =  55.9107 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.296 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    :  1.814E+005
      Log Koc:  5.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.629E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.315  days   
  Kb Half-Life at pH 7:       4.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.439E+016  hours   (1.85E+015 days)
    Half-Life from Model Lake : 4.843E+017  hours   (2.018E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.55e-008       4.59         1000       
   Water     40.9            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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