ChemSpider 2D Image | ({[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)oxy]methoxy}methyl)(ethoxy)phosphinic acid | C9H14N5O6P

({[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)oxy]methoxy}methyl)(ethoxy)phosphinic acid

  • Molecular FormulaC9H14N5O6P
  • Average mass319.211 Da
  • Monoisotopic mass319.068176 Da
  • ChemSpider ID109492

More details:

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

({[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)oxy]methoxy}methyl)(ethoxy)phosphinic acid
159430-16-7 [RN]
Ethyl hydrogen ({[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)oxy]methoxy}methyl)phosphonate
Ethyl hydrogen ({[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)oxy]methoxy}methyl)phosphonate [ACD/IUPAC Name]
Ethyl-hydrogen({[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)oxy]methoxy}methyl)phosphonat [German] [ACD/IUPAC Name]
Hydrogéno({[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)oxy]méthoxy}méthyl)phosphonate d'éthyle [French] [ACD/IUPAC Name]
phosphonic acid, P-[[[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)oxy]methoxy]methyl]-, monoethyl ester
Phosphonic acid, P-[[[(2-amino-3,6-dihydro-6-oxo-9H-purin-9-yl)oxy]methoxy]methyl]-, monoethyl ester [ACD/Index Name]
(2-Amino-6-oxo-1,6-dihydro-purin-9-yloxymethoxymethyl)-phosphonic acid monoethyl ester
{[(2-AMINO-6-OXO-3H-PURIN-9-YL)OXY]METHOXY}METHYL(ETHOXY)PHOSPHINIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS043570 [DBID]
AIDS-043570 [DBID]
Ski 1008 [DBID]
Ski-1008 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 581.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.6±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 67.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -4.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 89.2±7.0 dyne/cm
Molar Volume: 173.2±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) =  -3.99

 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):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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: -3.99 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.476E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.99  (KowWin est)
  Log Kaw used:  -21.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2482
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0750
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6167
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 17.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.5450 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9695
      Log Koc:  3.987 

 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: -3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+020  hours   (9.951E+018 days)
    Half-Life from Model Lake : 2.605E+021  hours   (1.086E+020 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       7.03e-014       1.83         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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