ChemSpider 2D Image | 2-(2-Deoxy-β-D-erythro-pentofuranosyl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione | C9H13N3O5

2-(2-Deoxy-β-D-erythro-pentofuranosyl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione

  • Molecular FormulaC9H13N3O5
  • Average mass243.217 Da
  • Monoisotopic mass243.085526 Da
  • ChemSpider ID87179

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,2,4-Triazine-3,5(2H,4H)-dione, 2-(2-deoxy-β-D-erythro-pentofuranosyl)-6-methyl- [ACD/Index Name]
13410-30-5 [RN]
2-(2-Deoxy-β-D-erythro-pentofuranosyl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione
2-(2-Deoxy-β-D-erythro-pentofuranosyl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione [ACD/IUPAC Name]
2-(2-Desoxy-β-D-erythro-pentofuranosyl)-6-methyl-1,2,4-triazin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
2-(2-Désoxy-β-D-érythro-pentofuranosyl)-6-méthyl-1,2,4-triazine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
2-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione
2-(2'-Deoxy-D-ribofuranosyl)-6-methyl-as-triazine-3,5(2H,4H)-dione
4-26-00-00557 [Beilstein]
as-Triazine-3,5(2H,4H)-dione, 2-(2-deoxy-β-D-erythro-pentofuranosyl)-6-methyl- (7CI,8CI)
More...

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

30380 [DBID]
BRN 0030380 [DBID]
  • Miscellaneous

    • Chemical Class:

      A <element>N</element>-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. ChEBI CHEBI:131580
      A N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. ChEBI CHEBI:131580

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 53.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.99
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 111 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 76.1±7.0 dyne/cm
Molar Volume: 135.5±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-014  (Modified Grain method)
    Subcooled liquid VP: 3.83E-012 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):  2991
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5053e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6019
   Biowin2 (Non-Linear Model)     :   0.1626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9730  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4192
   Biowin6 (MITI Non-Linear Model):   0.0913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7891
 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):  5.11E-010 Pa (3.83E-012 mm Hg)
  Log Koa (Koawin est  ): 13.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+003 
       Octanol/air (Koa) model:  9.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9629 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.007 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+012  hours   (1.683E+011 days)
    Half-Life from Model Lake : 4.408E+013  hours   (1.836E+012 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       0.00187         4.01         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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