ChemSpider 2D Image | 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE | C10H14F2N5O4P

9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE

  • Molecular FormulaC10H14F2N5O4P
  • Average mass337.220 Da
  • Monoisotopic mass337.075134 Da
  • ChemSpider ID395637

More details:

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

[5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid [ACD/IUPAC Name]
[5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-1,1-difluorpentyl]phosphonsäure [German] [ACD/IUPAC Name]
9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE
Acide [5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-1,1-difluoropentyl]phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [5-(2-amino-3,6-dihydro-6-oxo-9H-purin-9-yl)-1,1-difluoropentyl]- [ACD/Index Name]
[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid
130434-88-7 [RN]
5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentylphosphonic acid
CHEMBL236708
HA1

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

AIDS226290 [DBID]
AIDS-226290 [DBID]
T-705 & Guanosine [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 673.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 361.0±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -4.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 83.7±7.0 dyne/cm
Molar Volume: 179.1±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  5.283e+005
       log Kow used: -2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.090E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -20.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4031
   Biowin2 (Non-Linear Model)     :   0.0292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2418  (months      )
   Biowin4 (Primary Survey Model) :   3.2078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0214
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6453
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 18.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.09E+006 
   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 =  27.1786 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.222E+004
      Log Koc:  4.087 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+019  hours   (1.207E+018 days)
    Half-Life from Model Lake : 3.161E+020  hours   (1.317E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.45e-012       8.91         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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