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Search term: FMEIAIYCWHSWTK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-(2-Fluorobenzyl)-3,7-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione | C18H20FN5O3

1-(2-Fluorobenzyl)-3,7-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H20FN5O3
  • Average mass373.382 Da
  • Monoisotopic mass373.155029 Da
  • ChemSpider ID2651320

More details:

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

1-(2-Fluorbenzyl)-3,7-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-3,7-dimethyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-3,7-diméthyl-8-(4-morpholinyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1-(2-fluorobenzyl)-3,7-dimethyl-8-(morpholin-4-yl)-3,7-dihydro-1H-purine-2,6-dione
1H-Purine-2,6-dione, 1-[(2-fluorophenyl)methyl]-3,7-dihydro-3,7-dimethyl-8-(4-morpholinyl)- [ACD/Index Name]
1-(2-Fluoro-benzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-purine-2,6-dione
1-[(2-fluorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
369603-17-8 [RN]

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

ZINC02317172 [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: 586.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.7±32.9 °C
    Index of Refraction: 1.673
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.77
    ACD/KOC (pH 5.5): 326.04
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.78
    ACD/KOC (pH 7.4): 326.06
    Polar Surface Area: 71 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 258.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-013  (Modified Grain method)
    Subcooled liquid VP: 9.63E-011 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):  38.68
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.569E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -13.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7928
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7036  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5243
 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):  1.28E-008 Pa (9.63E-011 mm Hg)
  Log Koa (Koawin est  ): 16.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  234 
       Octanol/air (Koa) model:  4.21E+003 
   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 = 119.3176 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 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    :  79.98
      Log Koc:  1.903 

 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 = 1.160 (BCF = 14.44)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+012  hours   (1.284E+011 days)
    Half-Life from Model Lake : 3.363E+013  hours   (1.401E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       1.86e-005       2.15         1000       
   Water     13.8            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.36e+003 hr

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