ChemSpider 2D Image | (5S)-5-[(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1,4,2-dioxaphosphinan-2-ol 2-oxide | C10H13N4O4P

(5S)-5-[(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1,4,2-dioxaphosphinan-2-ol 2-oxide

  • Molecular FormulaC10H13N4O4P
  • Average mass284.208 Da
  • Monoisotopic mass284.067444 Da
  • ChemSpider ID116659
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5S) 2-Oxyde de 5-[(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)méthyl]-1,4,2-dioxaphosphinan-2-ol [French] [ACD/IUPAC Name]
(5S)-5-[(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1,4,2-dioxaphosphinan-2-ol 2-oxide [ACD/IUPAC Name]
(5S)-5-[(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)methyl]-1,4,2-dioxaphosphinan-2-ol-2-oxid [German] [ACD/IUPAC Name]
1H-Imidazo[4,5-c]pyridin-4-amine, 1-[[(5S)-2-hydroxy-2-oxido-1,4,2-dioxaphosphorinan-5-yl]methyl]- [ACD/Index Name]
137427-72-6 [RN]
1H-Imidazo(4,5-c)pyridin-4-amine, 1-((2-hydroxy-1,4,2-dioxaphosphorinan-5-yl)methyl)-, P-oxide, (S)-
3-Deaza-9-(3-hydroxy-2-phosphonylmethoxypropyl)adenine
Cyclic (S)-3-deaza-HPMPA
CyclicHPMPC^3A
Hpmpc3A

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

AIDS189222 [DBID]
AIDS-189222 [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: 598.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 315.9±32.9 °C
Index of Refraction: 1.781
Molar Refractivity: 64.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 122 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 95.7±7.0 dyne/cm
Molar Volume: 153.1±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) =  -1.45

 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):  2.643e+005
       log Kow used: -1.45 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.519E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.45  (KowWin est)
  Log Kaw used:  -19.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0311
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1636
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1599
 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  ): 17.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.63E+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 = 248.4407 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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: -1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.535E+017  hours   (3.139E+016 days)
    Half-Life from Model Lake :  8.22E+018  hours   (3.425E+017 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       2.1e-011        1.03         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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