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ChemSpider 2D Image | riamilovir | C5H4N6O3S

riamilovir

  • Molecular FormulaC5H4N6O3S
  • Average mass228.189 Da
  • Monoisotopic mass228.006561 Da
  • ChemSpider ID2367718

More details:

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

riamilovir [INN]
[1,2,4]Triazolo[5,1-c][1,2,4]triazin-4(6H)-one, 7-(methylthio)-3-nitro- [ACD/Index Name]
123606-06-4 [RN]
7-(Methylsulfanyl)-3-nitro[1,2,4]triazolo[5,1-c][1,2,4]triazin-4(6H)-on [German] [ACD/IUPAC Name]
7-(Methylsulfanyl)-3-nitro[1,2,4]triazolo[5,1-c][1,2,4]triazin-4(6H)-one [ACD/IUPAC Name]
7-(Méthylsulfanyl)-3-nitro[1,2,4]triazolo[5,1-c][1,2,4]triazin-4(6H)-one [French] [ACD/IUPAC Name]
7-(Methylthio)-3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4(6H)-one
riamilovir [French] [INN]
riamilovir [Spanish] [INN]
riamilovirum [Latin] [INN]
More...

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

10616 [DBID]
F2HTG1MH2D [DBID]
BAS 00633910 [DBID]
ZINC03177938 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 372.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.3±23.2 °C
    Index of Refraction: 1.993
    Molar Refractivity: 50.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.60
    ACD/LogD (pH 5.5): -0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.67
    ACD/LogD (pH 7.4): -0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.67
    Polar Surface Area: 141 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 129.3±7.0 dyne/cm
    Molar Volume: 102.0±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-010  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  3494
       log Kow used: 0.66 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.288E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -15.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.4424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3393
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  5.92E-006 Pa (4.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  1.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8908 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529
      Log Koc:  2.723 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.528E+013  hours   (2.303E+012 days)
    Half-Life from Model Lake :  6.03E+014  hours   (2.513E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.14e-009       3.57         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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