ChemSpider 2D Image | 5'-O-[{[(2-Cyanoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphorothioyl]adenosine | C13H18N6O9P2S

5'-O-[{[(2-Cyanoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphorothioyl]adenosine

  • Molecular FormulaC13H18N6O9P2S
  • Average mass496.329 Da
  • Monoisotopic mass496.033112 Da
  • ChemSpider ID170027

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

5'-O-[{[(2-Cyanethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphorothioyl]adenosin [German] [ACD/IUPAC Name]
5'-O-[{[(2-Cyanoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphorothioyl]adenosine [ACD/IUPAC Name]
5'-O-[{[(2-Cyanoéthoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphorothioyl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[(2-cyanoethoxy)hydroxyphosphinyl]oxy]hydroxyphosphinothioyl]- [ACD/Index Name]
81655-27-8 [RN]
Adenosine, 5'-P'-ester with thiodiphosphoric acid ((HO)2P(O)OP(S)(OH)2) P-(2-cyanoethyl) ester
Ceatdp
β-Cyanoethyl-adenosine 5'-(1-thiodiphosphate)
β-Cyanoethyl-ADP α-S

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

Density: 2.1±0.1 g/cm3
Boiling Point: 868.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.2±3.0 kJ/mol
Flash Point: 478.9±37.1 °C
Index of Refraction: 1.816
Molar Refractivity: 102.6±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -2.08
ACD/LogD (pH 5.5): -7.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 280 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 117.0±7.0 dyne/cm
Molar Volume: 236.6±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) =  -1.31

 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):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  264.5
       log Kow used: -1.31 (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
       Surfactants-anionic
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.086E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -33.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5546
   Biowin2 (Non-Linear Model)     :   0.0761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1963  (months      )
   Biowin4 (Primary Survey Model) :   3.2072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3123
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6115
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 32.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.97E+019 
   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 = 313.5497 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.561 Min
   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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+032  hours   (7.344E+030 days)
    Half-Life from Model Lake : 1.923E+033  hours   (8.012E+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       8.52e-025       0.819        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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