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Search term: HARFIXZCUOCVGL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-(3-Fluoro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione | C14H13FN4O2

1-(3-Fluoro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

  • Molecular FormulaC14H13FN4O2
  • Average mass288.277 Da
  • Monoisotopic mass288.102264 Da
  • ChemSpider ID618147

More details:

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

1-(3-Fluorbenzyl)-3,7-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(3-Fluorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(3-Fluorobenzyl)-3,7-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1-(3-Fluoro-benzyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
1H-Purine-2,6-dione, 1-[(3-fluorophenyl)methyl]-3,7-dihydro-3,7-dimethyl- [ACD/Index Name]
1-[(3-fluorophenyl)methyl]-3,7-dimethyl-1,3,7-trihydropurine-2,6-dione
1-[(3-FLUOROPHENYL)METHYL]-3,7-DIMETHYLPURINE-2,6-DIONE

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

A2237/0094188 [DBID]
AG-205/13578253 [DBID]
BAS 02720682 [DBID]
ChemDiv1_027856 [DBID]
ZINC00098085 [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: 511.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.4±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 75.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.44
ACD/KOC (pH 5.5): 429.21
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.44
ACD/KOC (pH 7.4): 429.21
Polar Surface Area: 58 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 205.3±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-008 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):  247.7
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -9.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1997
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.4453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1925
 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-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 11.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7594 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.16
      Log Koc:  1.821 

 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 = 0.890 (BCF = 7.758)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.95E+008  hours   (1.229E+007 days)
    Half-Life from Model Lake : 3.218E+009  hours   (1.341E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.00225         8.93         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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