ChemSpider 2D Image | Methyl N-[{[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydro-2-furanyl]methoxy}(phenoxy)phosphoryl]-L-alaninate | C20H25N6O6P

Methyl N-[{[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydro-2-furanyl]methoxy}(phenoxy)phosphoryl]-L-alaninate

  • Molecular FormulaC20H25N6O6P
  • Average mass476.423 Da
  • Monoisotopic mass476.157318 Da
  • ChemSpider ID410247
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

L-Alanine, N-[[[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester [ACD/Index Name]
Methyl N-[{[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydro-2-furanyl]methoxy}(phenoxy)phosphoryl]-L-alaninate [ACD/IUPAC Name]
Methyl-N-[{[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydro-2-furanyl]methoxy}(phenoxy)phosphoryl]-L-alaninat [German] [ACD/IUPAC Name]
N-[{[(2S,5R)-5-(6-Amino-9H-purin-9-yl)tétrahydro-2-furanyl]méthoxy}(phénoxy)phosphoryl]-L-alaninate de méthyle [French] [ACD/IUPAC Name]
(L)-2-{[5-(6-Aminopurin-9-yl)tetrahydrofuran-2-ylmethoxy]phenoxyphosphorylamino}propionic acid methyl ester
Cf1093

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

AIDS050624 [DBID]
AIDS-050624 [DBID]
Cf 1093 [DBID]
Cf-1093 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 668.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 358.1±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 133.00
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 138.19
Polar Surface Area: 163 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 305.8±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-008 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):  260.7
       log Kow used: 0.69 (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:
       Aromatic Amines
       Esters
       Esters (phosphate)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.953E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -21.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2419
   Biowin2 (Non-Linear Model)     :   0.0386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1649  (months      )
   Biowin4 (Primary Survey Model) :   3.2761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3963
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4371
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 22.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  1.18E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.2256 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.191 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.52
      Log Koc:  1.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.112E+020  hours   (2.13E+019 days)
    Half-Life from Model Lake : 5.577E+021  hours   (2.324E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.02e-016       0.906        1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr




                    

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