ChemSpider 2D Image | 5'-O-[Methoxy(L-prolylamino)phosphoryl]-8-oxoadenosine | C16H24N7O8P

5'-O-[Methoxy(L-prolylamino)phosphoryl]-8-oxoadenosine

  • Molecular FormulaC16H24N7O8P
  • Average mass473.378 Da
  • Monoisotopic mass473.142395 Da
  • ChemSpider ID401951

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

5'-O-[Methoxy(L-prolylamino)phosphoryl]-8-oxo-8-hydroadenosin [German] [ACD/IUPAC Name]
5'-O-[Methoxy(L-prolylamino)phosphoryl]-8-oxo-8-hydroadenosine [ACD/IUPAC Name]
5'-O-[Méthoxy(L-prolylamino)phosphoryl]-8-oxo-8-hydroadénosine [French] [ACD/IUPAC Name]
5'-O-[Methoxy(L-prolylamino)phosphoryl]-8-oxoadenosine
8-Hydroadenosine, 5'-O-[methoxy[[(2S)-2-pyrrolidinylcarbonyl]amino]phosphinyl]-8-oxo- [ACD/Index Name]
adenosine, 5'-O-[methoxy[[(2S)-2-pyrrolidinylcarbonyl]amino]phosphinyl]-8-oxo-
134966-01-1 [RN]
Adenosine, 7,8-dihydro-8-oxo-, 5'-(methyl (2-pyrrolidinylcarbonyl)phosphoramidate), (S)-
phosmidosine

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

AIDS008558 [DBID]
AIDS-008558 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -3.67
ACD/LogD (pH 5.5): -5.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 86.1±3.0 dyne/cm
Molar Volume: 292.4±3.0 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) =  -3.36

 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):  3.811e+004
       log Kow used: -3.36 (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
       Aromatic Amines
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.905E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.36  (KowWin est)
  Log Kaw used:  -33.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6225
   Biowin2 (Non-Linear Model)     :   0.0468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1908
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1358
 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  ): 29.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.34E+017 
   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 = 183.4946 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  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: -3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.499E+031  hours   (2.708E+030 days)
    Half-Life from Model Lake :  7.09E+032  hours   (2.954E+031 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       9.24e-025       1.4          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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