ChemSpider 2D Image | LANINAMIVIR OCTANOATE | C21H36N4O8

LANINAMIVIR OCTANOATE

  • Molecular FormulaC21H36N4O8
  • Average mass472.533 Da
  • Monoisotopic mass472.253326 Da
  • ChemSpider ID8023342

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
(4S,5R,6R)-4-carbamimidamido-5-acetamido-6-[(1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-5,6-dihydro-4H-pyran-2-carboxylic acid
(6R)-5-Acetamido-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylene)amino]-6-[(1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-L-threo-hex-2-enonic acid [ACD/IUPAC Name]
(6R)-5-Acetamido-2,6-anhydro-3,4,5-tridesoxy-4-[(diaminomethylen)amino]-6-[(1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl]-L-threo-hex-2-enonsäure [German] [ACD/IUPAC Name]
203120-46-1 [RN]
Acide (6R)-5-acétamido-2,6-anhydro-3,4,5-tridésoxy-4-[(diaminométhylène)amino]-6-[(1R,2R)-2-hydroxy-1-méthoxy-3-(octanoyloxy)propyl]-L-thréo-hex-2-énonique [French] [ACD/IUPAC Name]
D-glycero-D-galacto-Non-2-enonic acid, 5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylene)amino]-7-O-methyl-9-O-(1-oxooctyl)- [ACD/Index Name]
LANINAMIVIR OCTANOATE
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
(2R,3R,4S)-3-acetamido-4-guanidino-2-((1R,2R)-2-hydroxy-1-methoxy-3-(octanoyloxy)propyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E026V904RL [DBID]
UNII:E026V904RL [DBID]
UNII-E026V904RL [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.572
    Molar Refractivity: 114.6±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 7
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 2
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): -1.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 196 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 348.1±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-018  (Modified Grain method)
    Subcooled liquid VP: 1.18E-015 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):  61.42
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -28.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5520
   Biowin2 (Non-Linear Model)     :   0.4539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0465  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3650  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4113
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4163
 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):  1.57E-013 Pa (1.18E-015 mm Hg)
  Log Koa (Koawin est  ): 28.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+007 
       Octanol/air (Koa) model:  9.44E+015 
   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 = 158.2934 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.406E+027  hours   (1.002E+026 days)
    Half-Life from Model Lake : 2.625E+028  hours   (1.094E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.99e-014       1.21         1000       
   Water     38.6            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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