ChemSpider 2D Image | ethanone, 2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)- | C11H12N4O2S

ethanone, 2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)-

  • Molecular FormulaC11H12N4O2S
  • Average mass264.304 Da
  • Monoisotopic mass264.068085 Da
  • ChemSpider ID639568

More details:

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

2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
2-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
2-[(5-Amino-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
Ethanone, 2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)- [ACD/Index Name]
ethanone, 2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)-
2-(5-amino(4H-1,2,4-triazol-3-ylthio))-1-(4-methoxyphenyl)ethan-1-one
2-[(3-AMINO-1H-1,2,4-TRIAZOL-5-YL)SULFANYL]-1-(4-METHOXYPHENYL)ETHANONE
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-1-(4-methoxyphenyl)ethanone
2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000534818 [DBID]
SMR000142175 [DBID]
ZINC00146008 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.4±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.2±31.8 °C
Index of Refraction: 1.660
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.61
ACD/KOC (pH 5.5): 162.39
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.63
ACD/KOC (pH 7.4): 162.70
Polar Surface Area: 119 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 80.2±5.0 dyne/cm
Molar Volume: 185.2±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-007 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):  854.3
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5267
   Biowin2 (Non-Linear Model)     :   0.2982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0909
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 15.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9964 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375
      Log Koc:  2.574 

 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 = -0.312 (BCF = 0.488)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.676E+012  hours   (3.198E+011 days)
    Half-Life from Model Lake : 8.374E+013  hours   (3.489E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       7.69e-009       9.87         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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