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ChemSpider 2D Image | 5-methoxycarbonylmethyl-2-thiouridine | C12H16N2O7S

5-methoxycarbonylmethyl-2-thiouridine

  • Molecular FormulaC12H16N2O7S
  • Average mass332.330 Da
  • Monoisotopic mass332.067810 Da
  • ChemSpider ID10195599
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

20299-15-4 [RN]
4(1H)-Pyrimidinone, 2,3-dihydro-5-(2-methoxy-2-oxoethyl)-1-β-D-ribofuranosyl-2-thioxo- [ACD/Index Name]
5-(2-Methoxy-2-oxoethyl)-1-(β-D-ribofuranosyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-(2-Methoxy-2-oxoethyl)-1-(β-D-ribofuranosyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-(2-Méthoxy-2-oxoéthyl)-1-(β-D-ribofuranosyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-(Methoxycarbonylmethyl)-2-thiouridine
5-methoxycarbonylmethyl-2-thiouridine
5-(2-methoxy-2-oxoethyl)-1-(β-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
5-methoxycarbonylmethyl 2-thiouridine
mcm(5)s(2)u

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.98
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 93.1±5.0 dyne/cm
Molar Volume: 203.1±5.0 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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-017  (Modified Grain method)
    Subcooled liquid VP: 9.12E-015 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):  6786
       log Kow used: -1.46 (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:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -18.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3126
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9678  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3867  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9605
   Biowin6 (MITI Non-Linear Model):   0.6092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0699
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.22E-012 Pa (9.12E-015 mm Hg)
  Log Koa (Koawin est  ): 17.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+006 
       Octanol/air (Koa) model:  4.16E+004 
   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 = 205.9405 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.520  days   
  Kb Half-Life at pH 7:       1.055  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  5E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.135E+017  hours   (8.894E+015 days)
    Half-Life from Model Lake : 2.329E+018  hours   (9.703E+016 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       2.03e-005       1.19         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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