ChemSpider 2D Image | 2-Fluoro-5H-purin-6-amine | C5H4FN5

2-Fluoro-5H-purin-6-amine

  • Molecular FormulaC5H4FN5
  • Average mass153.117 Da
  • Monoisotopic mass153.045074 Da
  • ChemSpider ID363089

More details:

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

2-Fluor-5H-purin-6-amin [German] [ACD/IUPAC Name]
2-Fluoro-5H-purin-6-amine [ACD/IUPAC Name]
2-Fluoro-5H-purin-6-amine [French] [ACD/IUPAC Name]
5H-Purin-6-amine, 2-fluoro- [ACD/Index Name]
1H-Purin-6-amine, 2-fluoro-
2-Fad
2-Fluoro-6-aminopurine
700-49-2 [RN]
Purine, 6-amino-2-fluoro-

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

NSC27364 [DBID]
SRI 774 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 288.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.2±22.6 °C
Index of Refraction: 1.895
Molar Refractivity: 34.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.73
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.73
Polar Surface Area: 75 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 82.3±7.0 dyne/cm
Molar Volume: 74.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00202  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  1172
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.472E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2989
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9150
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 10.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  0.0137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1200 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2004
      Log Koc:  3.302 

 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 = 0.921 (BCF = 8.329)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+007  hours   (5.469E+005 days)
    Half-Life from Model Lake : 1.432E+008  hours   (5.966E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00104         10.6         1000       
   Water     21.8            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 720 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00202  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  1172
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.472E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2989
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9150
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 10.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  0.0137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1200 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2004
      Log Koc:  3.302 

 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 = 0.921 (BCF = 8.329)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+007  hours   (5.469E+005 days)
    Half-Life from Model Lake : 1.432E+008  hours   (5.966E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00104         10.6         1000       
   Water     21.8            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 720 hr

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