ChemSpider 2D Image | Gantofiban | C21H29N5O6

Gantofiban

  • Molecular FormulaC21H29N5O6
  • Average mass447.485 Da
  • Monoisotopic mass447.211792 Da
  • ChemSpider ID8000611

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4-{[(5R)-3-{4-[N'-(Méthoxycarbonyl)carbamimidoyl]phényl}-2-oxo-1,3-oxazolidin-5-yl]méthyl}-1-pipérazinyl)acétate d'éthyle [French] [ACD/IUPAC Name]
183547-57-1 [RN]
1-Piperazineacetic acid, 4-[[(5R)-3-[4-[(Z)-amino[(methoxycarbonyl)imino]methyl]phenyl]-2-oxo-5-oxazolidinyl]methyl]-, ethyl ester [ACD/Index Name]
Ethyl (4-{[(5R)-3-{4-[N'-(methoxycarbonyl)carbamimidoyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}-1-piperazinyl)acetate [ACD/IUPAC Name]
ethyl (4-{[(5R)-3-{4-[N-(methoxycarbonyl)carbamimidoyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetate
Ethyl-(4-{[(5R)-3-{4-[N'-(methoxycarbonyl)carbamimidoyl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}-1-piperazinyl)acetat [German] [ACD/IUPAC Name]
Gantofiban [INN]
Gantofiban [French] [INN]
Gantofibán [Spanish] [INN]
Gantofibanum [Latin] [INN]
More...

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

7836 [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: 589.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.4±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.31
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 67.93
Polar Surface Area: 127 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 328.3±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-012  (Modified Grain method)
    Subcooled liquid VP: 6.84E-010 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):  334.4
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6922e+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 :   1.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.406E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -17.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3777
   Biowin2 (Non-Linear Model)     :   0.0628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7942  (months      )
   Biowin4 (Primary Survey Model) :   3.0487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1955
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1653
 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):  9.12E-008 Pa (6.84E-010 mm Hg)
  Log Koa (Koawin est  ): 18.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.9 
       Octanol/air (Koa) model:  2.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.8537 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.027E+004
      Log Koc:  4.701 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.425E+015  hours   (3.511E+014 days)
    Half-Life from Model Lake : 9.191E+016  hours   (3.83E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.39e-009       1.07         1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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