ChemSpider 2D Image | 1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-4-thioxo-3,4-dihydro-2(1H)-pyrimidinone | C10H14N2O4S

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-5-methyl-4-thioxo-3,4-dihydro-2(1H)-pyrimidinone

  • Molecular FormulaC10H14N2O4S
  • Average mass258.294 Da
  • Monoisotopic mass258.067413 Da
  • ChemSpider ID2299007

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(2-Deoxy-β-D-erythro-pentofuranosyl)-5-methyl-4-thioxo-3,4-dihydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2-Desoxy-β-D-erythro-pentofuranosyl)-5-methyl-4-thioxo-3,4-dihydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(2-Désoxy-β-D-érythro-pentofuranosyl)-5-méthyl-4-thioxo-3,4-dihydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-(2-deoxy-β-D-erythro-pentofuranosyl)-3,4-dihydro-5-methyl-4-thioxo- [ACD/Index Name]
7236-57-9 [RN]
[[3-[[azanidylidene(dicyclohexyl)phosphoranyl]methyl]phenyl]methyl-dicyclohexylphosphoranylidene]azanide; dimethylazanide; titanium(4+)
1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methyl-4-thioxo-3,4-dihydropyrimidin-2(1H)-one
1-(2-Deoxy-?-D-erythro-pentofuranosyl)-5-methyl-4-thioxo-3,4-dihydro-2(1H)-pyrimidinone
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-2-one
3-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-6-thioxo-1,3-dihydropyrimidin-2-one
More...

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

NSC 127514 [DBID]
NSC 517760 [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: 1.672
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.04
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 82.2±5.0 dyne/cm
Molar Volume: 169.4±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) =  0.08
    Log Kow (Exper. database match) =  -0.07
       Exper. Ref:  Palomino,E et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-013  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  1195
       log Kow used: -0.07 (expkow database)
       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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (exp database)
  Log Kaw used:  -14.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5947
   Biowin2 (Non-Linear Model)     :   0.1355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9396  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3805
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7156
 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):  9.29E-009 Pa (6.97E-011 mm Hg)
  Log Koa (Koawin est  ): 14.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  323 
       Octanol/air (Koa) model:  35.7 
   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 = 115.7085 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 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]:
    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: -0.07 (expkow database)

 Volatilization from Water:
    Henry LC:  1.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.58E+012  hours   (2.742E+011 days)
    Half-Life from Model Lake : 7.178E+013  hours   (2.991E+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       5.95e-005       2.03         1000       
   Water     38.6            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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