ChemSpider 2D Image | N-[2-methyl-1-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propyl]benzamide | C14H18N4OS

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

  • Molecular FormulaC14H18N4OS
  • Average mass290.384 Da
  • Monoisotopic mass290.120117 Da
  • ChemSpider ID2231006

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

Benzamide, N-[1-(4,5-dihydro-4-methyl-5-thioxo-1H-1,2,4-triazol-3-yl)-2-methylpropyl]- [ACD/Index Name]
Benzamide, N-[1-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)-2-methylpropyl]-
N-[1-(5-Mercapto-4-methyl-4H-[1,2,4]triazol-3-yl)-2-methyl-propyl]-benzamide
N-[2-methyl-1-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propyl]benzamide
N-[2-Methyl-1-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl]benzamid [German] [ACD/IUPAC Name]
N-[2-Methyl-1-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl]benzamide [ACD/IUPAC Name]
N-[2-Méthyl-1-(4-méthyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl]benzamide [French] [ACD/IUPAC Name]
3-yl)-2-methyl-propyl]-benzamide
708251-23-4 [RN]
MFCD12547906
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08851286 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 82.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.43
ACD/KOC (pH 5.5): 160.01
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.20
ACD/KOC (pH 7.4): 155.73
Polar Surface Area: 89 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 229.3±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.83E-009 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):  25.59
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.598E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1577
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0425
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1291
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 14.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  68.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.2966 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1008
      Log Koc:  3.003 

 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 = 1.768 (BCF = 58.56)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.178E+009  hours   (2.991E+008 days)
    Half-Life from Model Lake :  7.83E+010  hours   (3.263E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000498        1.69         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.439           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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