ChemSpider 2D Image | 1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide | C14H18N4O8

1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide

  • Molecular FormulaC14H18N4O8
  • Average mass370.315 Da
  • Monoisotopic mass370.112457 Da
  • ChemSpider ID2338525

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide
1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
1-(2,3,5-Tri-O-acétyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]
1-[2,3,5-Tri-O-acetyl-β-d-ribofuranosyl]-1,2,4-triazole-3-carboxamide
1H-1,2,4-Triazole-3-carboxamide, 1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)- [ACD/Index Name]
40372-03-0 [RN]
(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)tetrahydrofuran-3,4-diyl diacetate
1H-1,2,4-triazole-3-carboxamide, 1-(2,3,5-tri-O-acetyl-b-D-ribofuranosyl)-
2',3',5'-Tri-O-acetyl-1-??-D-ribofuranosyl-1,2,4-triazole-3-carboxamide
More...

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

AIDS348364 [DBID]
AIDS-348364 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 555.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.8±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.86
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.86
Polar Surface Area: 162 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 230.4±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  557.5
       log Kow used: -0.45 (estimated)
       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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.867E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -19.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9566
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7386  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8784
   Biowin6 (MITI Non-Linear Model):   0.5106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3762
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 19.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  7.74E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8408 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.7
      Log Koc:  2.020 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.449E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.033  days   
  Kb Half-Life at pH 7:     180.328  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.097E+018  hours   (1.707E+017 days)
    Half-Life from Model Lake : 4.469E+019  hours   (1.862E+018 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       1.55e-013       8.32         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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