ChemSpider 2D Image | 7-(4-Fluorobenzyl)-3-methyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purine-2,6-dione | C18H20FN5O3

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

  • Molecular FormulaC18H20FN5O3
  • Average mass373.382 Da
  • Monoisotopic mass373.155029 Da
  • ChemSpider ID4084284

More details:






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

1H-Purine-2,6-dione, 7-[(4-fluorophenyl)methyl]-3,7-dihydro-3-methyl-8-(4-morpholinylmethyl)- [ACD/Index Name]
2H-purin-2-one, 7-[(4-fluorophenyl)methyl]-3,7-dihydro-6-hydroxy-3-methyl-8-(4-morpholinylmethyl)-
7-(4-Fluorbenzyl)-3-methyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(4-Fluorobenzyl)-3-methyl-8-(4-morpholinylmethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(4-Fluorobenzyl)-3-méthyl-8-(4-morpholinylméthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(4-fluorobenzyl)-6-hydroxy-3-methyl-8-(morpholin-4-ylmethyl)-3,7-dihydro-2H-purin-2-one
7-(4-Fluoro-benzyl)-6-hydroxy-3-methyl-8-morpholin-4-ylmethyl-3,7-dihydro-purin-2-one
7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
847408-12-2 [RN]
c18h20fn5o3

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

MLS000102357 [DBID]
SMR000016754 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 32.96
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 60.17
Polar Surface Area: 80 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 253.1±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-015  (Modified Grain method)
    Subcooled liquid VP: 1.97E-012 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):  816.8
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3222.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -15.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.488
      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)    :  -0.4639
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4520
 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):  2.63E-010 Pa (1.97E-012 mm Hg)
  Log Koa (Koawin est  ): 16.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  7.55E+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 = 190.9724 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 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    :  83.87
      Log Koc:  1.924 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+014  hours   (8.184E+012 days)
    Half-Life from Model Lake : 2.143E+015  hours   (8.928E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.51e-005       1.34         1000       
   Water     48.8            4.32e+003    1000       
   Soil      51.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.64e+003 hr




                    

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