ChemSpider 2D Image | {(2R,5R)-5-[(2-amino-6-hydroxy-9H-purin-9-yl)methyl]tetrahydrofuran-2-yl}phosphonic acid | C10H14N5O5P

{(2R,5R)-5-[(2-amino-6-hydroxy-9H-purin-9-yl)methyl]tetrahydrofuran-2-yl}phosphonic acid

  • Molecular FormulaC10H14N5O5P
  • Average mass315.222 Da
  • Monoisotopic mass315.073242 Da
  • ChemSpider ID425830

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{(2R,5R)-5-[(2-amino-6-hydroxy-9H-purin-9-yl)methyl]tetrahydrofuran-2-yl}phosphonic acid
{(2R,5R)-5-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methyl]tetrahydro-2-furanyl}phosphonic acid [ACD/IUPAC Name]
{(2R,5R)-5-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methyl]tetrahydro-2-furanyl}phosphonsäure [German] [ACD/IUPAC Name]
Acide {(2R,5R)-5-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)méthyl]tétrahydro-2-furanyl}phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [(2R,5R)-5-[(2-amino-3,6-dihydro-6-oxo-9H-purin-9-yl)methyl]tetrahydro-2-furanyl]- [ACD/Index Name]
[(2R,5R)-5-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-tetrahydro-furan-2-yl]-phosphonic acid
cis-2-Dihydroxyphosphinoyl-5-(Guanin-9'-yl-methyl)-tetrahydrofuran

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

AIDS107461 [DBID]
AIDS-107461 [DBID]
BCH-1570 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 760.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 413.7±35.7 °C
Index of Refraction: 1.896
Molar Refractivity: 67.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -3.02
ACD/LogD (pH 5.5): -5.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 128.1±7.0 dyne/cm
Molar Volume: 145.9±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) =  -4.16

 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):  1e+006
       log Kow used: -4.16 (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 :   4.58E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.16  (KowWin est)
  Log Kaw used:  -24.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2501
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0980
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4831
 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  ): 20.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  9.08E+007 
   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 = 145.9146 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 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    :  8744
      Log Koc:  3.942 

 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: -4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.27E+023  hours   (9.457E+021 days)
    Half-Life from Model Lake : 2.476E+024  hours   (1.032E+023 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       2.16e-016       1.74         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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