ChemSpider 2D Image | 5'-O-{Hydroxy[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]phosphoryl}thymidine | C20H21N2O10P

5'-O-{Hydroxy[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]phosphoryl}thymidine

  • Molecular FormulaC20H21N2O10P
  • Average mass480.362 Da
  • Monoisotopic mass480.093384 Da
  • ChemSpider ID169993

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

5'-O-{Hydroxy[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]phosphoryl}thymidin [German] [ACD/IUPAC Name]
5'-O-{Hydroxy[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]phosphoryl}thymidine [ACD/IUPAC Name]
5'-O-{Hydroxy[(4-méthyl-2-oxo-2H-chromén-7-yl)oxy]phosphoryl}thymidine [French] [ACD/IUPAC Name]
Thymidine, 5'-O-[hydroxy[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]phosphinyl]- [ACD/Index Name]
3'-Thymidylic acid, mono(4-methyl-2-oxo-2H-1-benzopyran-7-yl) ester
4-Methylumbelliferyl 3-thymidylate
4-Methylumbelliferyl thymidine 3'-phosphate
4-Methylumbelliferyl thymidine 5'-phosphate
4MUpT
4-Mut-5-P
More...

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

80180-69-4,80180-70-7 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -4.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 311.3±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) =  -0.57

 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):  143.9
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11058 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -23.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5044
   Biowin2 (Non-Linear Model)     :   0.1146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0724
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3810
 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  ): 22.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.11E+010 
   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 = 300.0174 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.669 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.212500 E-17 cm3/molecule-sec
      Half-Life =     0.159 Days (at 7E11 mol/cm3)
      Half-Life =      3.813 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    :  9.127E+006
      Log Koc:  6.960 

 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: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.85E+021  hours   (3.687E+020 days)
    Half-Life from Model Lake : 9.654E+022  hours   (4.023E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.82e-015       0.699        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

Click to predict properties on the Chemicalize site


Advertisement