ChemSpider 2D Image | 4-Amino-1-(alpha-L-lyxofuranosyl)-1,3,5-triazin-2(1H)-one | C8H12N4O5

4-Amino-1-(α-L-lyxofuranosyl)-1,3,5-triazin-2(1H)-one

  • Molecular FormulaC8H12N4O5
  • Average mass244.205 Da
  • Monoisotopic mass244.080765 Da
  • ChemSpider ID1062948

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,3,5-Triazin-2(1H)-one, 4-amino-1-α-L-lyxofuranosyl- [ACD/Index Name]
4-Amino-1-(α-L-lyxofuranosyl)-1,3,5-triazin-2(1H)-on [German] [ACD/IUPAC Name]
4-Amino-1-(α-L-lyxofuranosyl)-1,3,5-triazin-2(1H)-one [ACD/IUPAC Name]
4-Amino-1-(α-L-lyxofuranosyl)-1,3,5-triazin-2(1H)-one [French] [ACD/IUPAC Name]
5-Azacytidine

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

Lopac-A-2385 [DBID]
NCGC00015046-01 [DBID]
ZINC01078622 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 534.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.2±6.0 kJ/mol
Flash Point: 277.0±32.9 °C
Index of Refraction: 1.823
Molar Refractivity: 51.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 141 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 106.8±7.0 dyne/cm
Molar Volume: 117.1±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) =  -3.83
    Log Kow (Exper. database match) =  -2.17
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-012  (Modified Grain method)
    MP  (exp database):  220 dec deg C
    Subcooled liquid VP: 4.95E-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):  8.894e+004
       log Kow used: -2.17 (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 :   3.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (exp database)
  Log Kaw used:  -18.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.3693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5821
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2004
 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):  6.6E-008 Pa (4.95E-010 mm Hg)
  Log Koa (Koawin est  ): 16.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.5 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1966 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 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: -2.17 (expkow database)

 Volatilization from Water:
    Henry LC:  3.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.433E+017  hours   (1.014E+016 days)
    Half-Life from Model Lake : 2.655E+018  hours   (1.106E+017 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       4.31e-010       2.64         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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