ChemSpider 2D Image | Methyl {[5-amino-4-(cyanomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate | C7H9N5O2S

Methyl {[5-amino-4-(cyanomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

  • Molecular FormulaC7H9N5O2S
  • Average mass227.244 Da
  • Monoisotopic mass227.047699 Da
  • ChemSpider ID7435259

More details:

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

{[5-Amino-4-(cyanométhyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-amino-4-(cyanomethyl)-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl {[5-amino-4-(cyanomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Methyl-{[5-amino-4-(cyanmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]

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

ZINC08015177 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 489.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.5±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 56.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.65
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.65
Polar Surface Area: 132 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 67.7±7.0 dyne/cm
Molar Volume: 148.0±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 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):  2.62e+004
       log Kow used: -0.22 (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:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.839E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -13.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8868
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3930
   Biowin6 (MITI Non-Linear Model):   0.1542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7025
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 13.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7535 E-12 cm3/molecule-sec
      Half-Life =     3.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.22
      Log Koc:  1.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.658E+012  hours   (1.108E+011 days)
    Half-Life from Model Lake :   2.9E+013  hours   (1.208E+012 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       5.05e-009       93.2         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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