ChemSpider 2D Image | 7-(4-Fluorobenzyl)-3-methyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione | C14H14FN5O2

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

  • Molecular FormulaC14H14FN5O2
  • Average mass303.292 Da
  • Monoisotopic mass303.113159 Da
  • ChemSpider ID627937

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-(methylamino)- [ACD/Index Name]
7-(4-Fluorbenzyl)-3-methyl-8-(methylamino)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(4-Fluorobenzyl)-3-methyl-8-(methylamino)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(4-Fluorobenzyl)-3-méthyl-8-(méthylamino)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
333755-58-1 [RN]
7-(4-fluorobenzyl)-3-methyl-8-(methylamino)-1H-purine-2,6(3H,7H)-dione
7-(4-Fluoro-benzyl)-3-methyl-8-methylamino-3,7-dihydro-purine-2,6-dione
7-[(4-fluorophenyl)methyl]-3-methyl-8-(methylamino)purine-2,6-dione

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

BAS 02999215 [DBID]
EU-0043644 [DBID]
ZINC00119685 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 77.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.87
    ACD/KOC (pH 5.5): 165.97
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.84
    ACD/KOC (pH 7.4): 165.38
    Polar Surface Area: 79 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 203.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  211.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.363E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4406
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9870  (months      )
   Biowin4 (Primary Survey Model) :   3.3152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3525
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0101
 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):  1.09E-008 Pa (8.2E-011 mm Hg)
  Log Koa (Koawin est  ): 15.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  553 
   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 =  42.7320 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.004 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    :  125.2
      Log Koc:  2.098 

 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 = 0.873 (BCF = 7.47)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.568E+011  hours   (3.57E+010 days)
    Half-Life from Model Lake : 9.347E+012  hours   (3.895E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.00016         6.01         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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