ChemSpider 2D Image | 2-[(4-Amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide | C13H17N5OS

2-[(4-Amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide

  • Molecular FormulaC13H17N5OS
  • Average mass291.372 Da
  • Monoisotopic mass291.115387 Da
  • ChemSpider ID6042264

More details:

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

2-[(4-Amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[(4-Amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide [ACD/IUPAC Name]
2-[(4-Amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)thio]-N-phenyl- [ACD/Index Name]
2-(4-amino-5-propyl(1,2,4-triazol-3-ylthio))-N-phenylacetamide
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)thio]-N-phenylacetamide
877433-49-3 [RN]
MFCD08150421

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

ZINC05554949 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.37
ACD/KOC (pH 5.5): 145.32
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.38
ACD/KOC (pH 7.4): 145.47
Polar Surface Area: 111 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 217.5±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  1156
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1409.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.827E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -15.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0017
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0566
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1401
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4453 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564E+004
      Log Koc:  4.194 

 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 = 0.271 (BCF = 1.864)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+014  hours   (4.223E+012 days)
    Half-Life from Model Lake : 1.106E+015  hours   (4.607E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.4e-009        12.6         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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