ChemSpider 2D Image | 3-Thioxo-2-(2,3,4-tri-O-acetyl-beta-D-ribopyranosyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one | C14H17N3O8S

3-Thioxo-2-(2,3,4-tri-O-acetyl-β-D-ribopyranosyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC14H17N3O8S
  • Average mass387.365 Da
  • Monoisotopic mass387.073639 Da
  • ChemSpider ID10092750

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-2-(2,3,4-tri-O-acetyl-β-D-ribopyranosyl)- [ACD/Index Name]
3-Thioxo-2-(2,3,4-tri-O-acetyl-β-D-ribopyranosyl)-3,4-dihydro-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-Thioxo-2-(2,3,4-tri-O-acetyl-β-D-ribopyranosyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-Thioxo-2-(2,3,4-tri-O-acétyl-β-D-ribopyranosyl)-3,4-dihydro-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]

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

ZINC06143108 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.60
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 242.3±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-012  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  658.9
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -15.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9485
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7009  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8022
   Biowin6 (MITI Non-Linear Model):   0.2906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3650
 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):  1.33E-007 Pa (9.96E-010 mm Hg)
  Log Koa (Koawin est  ): 16.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.6 
       Octanol/air (Koa) model:  5.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5465 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.29
      Log Koc:  1.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.725E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.442  days   
  Kb Half-Life at pH 7:     294.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+014  hours   (5.891E+012 days)
    Half-Life from Model Lake : 1.542E+015  hours   (6.427E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.52e-007       1.57         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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