ChemSpider 2D Image | N-(4-{[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}phenyl)acetamide | C12H13N5O2S

N-(4-{[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}phenyl)acetamide

  • Molecular FormulaC12H13N5O2S
  • Average mass291.329 Da
  • Monoisotopic mass291.079010 Da
  • ChemSpider ID1361067

More details:

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

Acetamide, N-[4-[2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]acetyl]phenyl]- [ACD/Index Name]
N-(4-{[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[(5-Amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}phenyl)acetamide
N-(4-{2-[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]acétyl}phényl)acétamide [French] [ACD/IUPAC Name]
855985-25-0 [RN]
AC1LVTC6
AGN-PC-0K8HRC
AKOS000537989
F3284-6870
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12978569 [DBID]
ZINC01994153 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.674
    Molar Refractivity: 75.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.98
    ACD/KOC (pH 5.5): 56.75
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.98
    ACD/KOC (pH 7.4): 56.55
    Polar Surface Area: 139 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 85.2±5.0 dyne/cm
    Molar Volume: 199.9±5.0 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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-012  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  4065
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0454e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -19.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5921
   Biowin2 (Non-Linear Model)     :   0.3107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8368
 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):  1.24E-007 Pa (9.31E-010 mm Hg)
  Log Koa (Koawin est  ): 19.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  1.04E+007 
   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 =  16.9847 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.557 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    :  726.2
      Log Koc:  2.861 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.164E+017  hours   (1.735E+016 days)
    Half-Life from Model Lake : 4.542E+018  hours   (1.893E+017 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       4.94e-011       15.1         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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