ChemSpider 2D Image | Oseltamivir | C16H28N2O4

Oseltamivir

  • Molecular FormulaC16H28N2O4
  • Average mass312.405 Da
  • Monoisotopic mass312.204895 Da
  • ChemSpider ID58540
  • defined stereocentres - 3 of 3 defined stereocentres


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

(1E)-N-[(1R,2R,6S)-6-Amino-4-(ethoxycarbonyl)-2-(3-pentanyloxy)-3-cyclohexen-1-yl]ethanimidic acid [ACD/IUPAC Name]
(1E)-N-[(1R,2R,6S)-6-Amino-4-(ethoxycarbonyl)-2-(3-pentanyloxy)-3-cyclohexen-1-yl]ethanimidsäure [German] [ACD/IUPAC Name]
(3R-(3a,4b,5a))-4-(Acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic Acid Ethyl Ester
(3R,4R,5S)-4-Acétamido-5-amino-3-(3-pentanyloxy)-1-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
196618-13-0 [RN]
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)- [ACD/Index Name]
1-Cyclohexene-1-carboxylic acid, 5-amino-3-(1-ethylpropoxy)-4-[[(1E)-1-hydroxyethylidene]amino]-, ethyl ester, (3R,4R,5S)- [ACD/Index Name]
204255-11-8 [RN]
20O93L6F9H
Acide (1E)-N-[(1R,2R,6S)-6-amino-4-(éthoxycarbonyl)-2-(3-pentanyloxy)-3-cyclohexén-1-yl]éthanimidique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7793 [DBID]
8003908 [DBID]
AIDS070972 [DBID]
AIDS-070972 [DBID]
C08092 [DBID]
GS 4104 [DBID]
GS-4104 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 473.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 240.0±28.7 °C
Index of Refraction: 1.502
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 22.46
Polar Surface Area: 91 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 41.1±5.0 dyne/cm
Molar Volume: 286.8±5.0 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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 6.46E-007 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):  1592
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4139e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.383E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -13.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7896
   Biowin2 (Non-Linear Model)     :   0.9536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8649  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4503
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1213
 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):  8.61E-005 Pa (6.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2485 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.3
      Log Koc:  2.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.544E+012  hours   (1.477E+011 days)
    Half-Life from Model Lake : 3.866E+013  hours   (1.611E+012 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       1.03e-008       1.26         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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