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ChemSpider 2D Image | N-(4-Fluorophenyl)-1H-purin-6-amine | C11H8FN5

N-(4-Fluorophenyl)-1H-purin-6-amine

  • Molecular FormulaC11H8FN5
  • Average mass229.213 Da
  • Monoisotopic mass229.076370 Da
  • ChemSpider ID47030

More details:

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

1H-Purin-6-amine, N- (4-fluorophenyl)-
1H-Purin-6-amine, N-(4-fluorophenyl)- [ACD/Index Name]
73663-95-3 [RN]
N-(4-Fluorophenyl)-1H-purin-6-amine [ACD/IUPAC Name]
N-(4-Fluorophényl)-1H-purin-6-amine [French] [ACD/IUPAC Name]
N-(4-fluorophenyl)-9H-purin-6-amine
N-(4-Fluorphenyl)-1H-purin-6-amin [German] [ACD/IUPAC Name]
(4-Fluoro-phenyl)-(9H-purin-6-yl)-amine
(4-FLUOROPHENYL)(9H-PURIN-6-YL)AMINE
(4-fluorophenyl)purin-6-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 21554 [DBID]
ZINC04692584 [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: 347.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 164.2±30.7 °C
    Index of Refraction: 1.740
    Molar Refractivity: 60.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.71
    Polar Surface Area: 61 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 150.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.6E-007 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):  1108
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.994E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -11.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4053
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1507  (months      )
   Biowin4 (Primary Survey Model) :   3.4221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0608
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  7.47E-005 Pa (5.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  6.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.4675 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.7
      Log Koc:  2.344 

 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 = 0.601 (BCF = 3.992)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+010  hours   (8.171E+008 days)
    Half-Life from Model Lake : 2.139E+011  hours   (8.914E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.14e-006       1.03         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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