ChemSpider 2D Image | 5'-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)thymidine | C10H17N2O13P3S

5'-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)thymidine

  • Molecular FormulaC10H17N2O13P3S
  • Average mass498.234 Da
  • Monoisotopic mass497.966431 Da
  • ChemSpider ID141658
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

5'-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)thymidin [German] [ACD/IUPAC Name]
5'-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)thymidine [ACD/IUPAC Name]
5'-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphorothioyl)thymidine [French] [ACD/IUPAC Name]
Thymidine, 5'-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinothioyl]- [ACD/Index Name]
(Sp-)Thymidine- 5'- O- (α-thiotriphosphate)
18883-94-8 [RN]
83199-32-0 [RN]
83199-32-0,18883-94-8
Dttp (α S)
Dttp αs
More...

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

AIDS211844 [DBID]
AIDS-211844 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -4.70
ACD/LogD (pH 5.5): -10.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 283 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 109.1±3.0 dyne/cm
Molar Volume: 258.7±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) =  -1.52

 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):  712.3
       log Kow used: -1.52 (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:
       Imides
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -33.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3217
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2494  (months      )
   Biowin4 (Primary Survey Model) :   3.2486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4944
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5828
 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  ): 32.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  4.41E+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 = 154.7674 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  7.634E+005
      Log Koc:  5.883 

 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.172E+032  hours   (1.322E+031 days)
    Half-Life from Model Lake :  3.46E+033  hours   (1.442E+032 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       4.75e-025       1.55         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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