ChemSpider 2D Image | acetamide, N-(3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)- | C11H12N4OS

acetamide, N-(3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)-

  • Molecular FormulaC11H12N4OS
  • Average mass248.304 Da
  • Monoisotopic mass248.073181 Da
  • ChemSpider ID621266

More details:

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

Acetamide, N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylthio)- [ACD/Index Name]
acetamide, N-(3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)-
N-(3-Methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(3-Méthylphényl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
6054-53-1 [RN]
N-(3-METHYLPHENYL)-2-(2H-1,2,4-TRIAZOL-3-YLSULFANYL)ACETAMIDE
N-(3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)acetamide
N-m-Tolyl-2-(2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide

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

BAS 00512510 [DBID]
BIM-0004244.P001 [DBID]
CBMicro_004296 [DBID]
EU-0074575 [DBID]
ZINC00104916 [DBID]
ZINC00314208 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.62
ACD/KOC (pH 5.5): 175.94
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.03
ACD/KOC (pH 7.4): 165.19
Polar Surface Area: 96 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 71.9±5.0 dyne/cm
Molar Volume: 183.4±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  2305
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4726.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -12.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8942
   Biowin2 (Non-Linear Model)     :   0.9400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2320
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5547
 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):  1.12E-005 Pa (8.41E-008 mm Hg)
  Log Koa (Koawin est  ): 13.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6592 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2601
      Log Koc:  3.415 

 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 = 0.220 (BCF = 1.661)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+011  hours   (9.33E+009 days)
    Half-Life from Model Lake : 2.443E+012  hours   (1.018E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.76e-007       6.64         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement