ChemSpider 2D Image | Metrifudil | C18H21N5O4

Metrifudil

  • Molecular FormulaC18H21N5O4
  • Average mass371.390 Da
  • Monoisotopic mass371.159363 Da
  • ChemSpider ID59136

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

23707-33-7 [RN]
6-(o-Methylbenzylamino)-9-b-D-ribofuranosyl-9H-purine
7K4GKQ4XSE
Adenosine, N-[(2-methylphenyl)methyl]- [ACD/Index Name]
Metrifudil [INN]
N-(2-Methylbenzyl)adenosin [German] [ACD/IUPAC Name]
N-(2-Methylbenzyl)adenosine [ACD/IUPAC Name]
N-(2-Méthylbenzyl)adénosine [French] [ACD/IUPAC Name]
(2R,3R,4S,5R)-2-(6-(2-methyl-benzylamino)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
(2R,3R,4S,5R)-2-[6-[(2-methylbenzyl)amino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
More...

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

2807 [DBID]
Th 322 [DBID]
Y 341 [DBID]
Y-341 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 694.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.8±3.0 kJ/mol
    Flash Point: 373.6±34.3 °C
    Index of Refraction: 1.743
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.32
    ACD/KOC (pH 5.5): 171.66
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.39
    ACD/KOC (pH 7.4): 172.89
    Polar Surface Area: 126 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 66.5±7.0 dyne/cm
    Molar Volume: 235.3±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-018  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  504.7
       log Kow used: 1.12 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -21.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5205
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0687
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0686
 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):  1.79E-013 Pa (1.34E-015 mm Hg)
  Log Koa (Koawin est  ): 22.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+007 
       Octanol/air (Koa) model:  3.63E+009 
   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 = 253.3876 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  16.98
      Log Koc:  1.230 

 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 = -0.485 (BCF = 0.3271)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.176E+019  hours   (2.157E+018 days)
    Half-Life from Model Lake : 5.646E+020  hours   (2.353E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.45e-007       1.01         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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