Found 44 results

Search term: MF = 'C_{14}H_{16}N_{4}O_{7}'
ChemSpider 2D Image | 1-(2,3,5-Tri-O-acetyl-beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carbonitrile | C14H16N4O7

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

  • Molecular FormulaC14H16N4O7
  • Average mass352.299 Da
  • Monoisotopic mass352.101898 Da
  • ChemSpider ID18522975

  • 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-triazol-3-carbonitril [German] [ACD/IUPAC Name]
1-(2,3,5-Tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carbonitrile [ACD/IUPAC Name]
1-(2,3,5-Tri-O-acétyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carbonitrile [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carbonitrile, 1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)- [ACD/Index Name]
(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(3-cyano-1H-1,2,4-triazol-1-yl)tetrahydrofuran-3,4-diyl diacetate
3-Cyano-1-(2,3,5-tri-O-acetyl-b-D-ribofuranosyl)-1,2,4-triazole
3-Cyano-1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1,2,4-triazole
3-CYANO-1-(2,3,5-TRI-O-ACETYL-β-D-RIBOFURANOSYL)-1,2,4-TRIAZOLE
40371-99-1 [RN]
MFCD30187207

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 511.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.0±32.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 81.5±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.31
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.31
    Polar Surface Area: 143 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 233.1±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  1973
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6414e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.892E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -15.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0620
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7502  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8770
   Biowin6 (MITI Non-Linear Model):   0.4776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9440
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 15.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7672 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.3
      Log Koc:  2.300 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+014  hours   (7.088E+012 days)
    Half-Life from Model Lake : 1.856E+015  hours   (7.733E+013 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       2.72e-010       8.92         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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