ChemSpider 2D Image | {[4-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-methylenebutoxy]methyl}phosphonic acid | C11H16N5O5P

{[4-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-methylenebutoxy]methyl}phosphonic acid

  • Molecular FormulaC11H16N5O5P
  • Average mass329.249 Da
  • Monoisotopic mass329.088898 Da
  • ChemSpider ID113525

More details:

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

{[4-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-methylenbutoxy]methyl}phosphonsäure [German] [ACD/IUPAC Name]
{[4-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-methylenebutoxy]methyl}phosphonic acid [ACD/IUPAC Name]
Acide {[4-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-méthylènebutoxy]méthyl}phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [[4-(2-amino-3,6-dihydro-6-oxo-9H-purin-9-yl)-2-methylenebutoxy]methyl]- [ACD/Index Name]
((4-(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-methylenebutoxy)methyl)phosphonic acid
176434-89-2 [RN]
9-(2-methylidene-3-(phosphonomethoxy)propyl)guanine
MDL 74,968
Phosphonic acid, ((4-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-methylenebutoxy)methyl)-
Phosphoric acid, ((4-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-methylenebutoxy)methyl)-

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

MDL 74968 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 720.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.8±35.7 °C
Index of Refraction: 1.717
Molar Refractivity: 74.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -4.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 85.5±7.0 dyne/cm
Molar Volume: 189.6±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) =  -3.49

 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: -3.49 (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
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.49  (KowWin est)
  Log Kaw used:  -23.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2434
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0434
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5752
 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  ): 19.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.01E+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 = 187.2754 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   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    :  1.458E+004
      Log Koc:  4.164 

 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: -3.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+022  hours   (4.592E+020 days)
    Half-Life from Model Lake : 1.202E+023  hours   (5.009E+021 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       4.54e-015       1.28         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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