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ChemSpider 2D Image | alpha-L-Oxathionyl-cytidine | C8H11N3O3S

α-L-Oxathionyl-cytidine

  • Molecular FormulaC8H11N3O3S
  • Average mass229.256 Da
  • Monoisotopic mass229.052109 Da
  • ChemSpider ID389999
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2(1H)-Pyrimidinone, 4-amino-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2R-trans)-
2(1H)-Pyrimidinone, 4-amino-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]- [ACD/Index Name]
2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2R-trans)-
4-Amino-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-[(2R,5R)-2-(hydroxyméthyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
trans-2-Hydroxymethyl-5-(cytosin-1-yl)-1,3-oxathiolane
α-L-(+)-(2R,5R)-1-(2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine
α-L-(+)-(2R,5R)-1-[2-(Hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine
α-L-Oxathionyl-cytidine
More...

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

AIDS002618 [DBID]
AIDS-002618 [DBID]
AIDS072582 [DBID]
AIDS-072582 [DBID]
AIDS106465 [DBID]
AIDS-106465 [DBID]
C07065 [DBID]
D00353 [DBID]
UNII-77ANF82R6X [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 475.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 241.3±31.5 °C
Index of Refraction: 1.755
Molar Refractivity: 54.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.64
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.94
Polar Surface Area: 113 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 79.3±7.0 dyne/cm
Molar Volume: 132.2±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) =  -2.62
    Log Kow (Exper. database match) =  -0.93
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-007 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):  9366
       log Kow used: -0.93 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (exp database)
  Log Kaw used:  -15.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4498
   Biowin2 (Non-Linear Model)     :   0.0719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8438  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2991
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5494
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.2929 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.82
      Log Koc:  1.297 

 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: -0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  5.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+014  hours   (6.561E+012 days)
    Half-Life from Model Lake : 1.718E+015  hours   (7.157E+013 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       7.37e-010       1.43         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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