ChemSpider 2D Image | 8-[(4-Fluorobenzyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C14H14FN5O2

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

  • Molecular FormulaC14H14FN5O2
  • Average mass303.292 Da
  • Monoisotopic mass303.113159 Da
  • ChemSpider ID1232658

More details:

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

1H-Purine-2,6-dione, 8-[[(4-fluorophenyl)methyl]amino]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-[(4-Fluorbenzyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(4-Fluorobenzyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(4-Fluorobenzyl)amino]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-(4-Fluoro-benzylamino)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
MFCD06240457

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

ZINC01409281 [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: 543.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.2±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.36
ACD/KOC (pH 5.5): 278.40
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.39
ACD/KOC (pH 7.4): 278.88
Polar Surface Area: 81 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 207.3±3.0 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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 3.62E-010 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):  738.1
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.624E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -14.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  1.26E+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 =  49.7770 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.579 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    :  89.8
      Log Koc:  1.953 

 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 = 0.384 (BCF = 2.418)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.29E+012  hours   (3.454E+011 days)
    Half-Life from Model Lake : 9.043E+013  hours   (3.768E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.75e-006       5.16         1000       
   Water     36.5            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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