Found 6364 results

Search term: MF = 'C_{17}H_{24}N_{4}OS'
ChemSpider 2D Image | 5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C17H24N4OS

5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC17H24N4OS
  • Average mass332.464 Da
  • Monoisotopic mass332.167084 Da
  • ChemSpider ID605971

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[(3,4-dimethylphenoxy)methyl]-2,4-dihydro-4-methyl-2-(1-pyrrolidinylmethyl)- [ACD/Index Name]
5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-2-(1-pyrrolidinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[(3,4-Diméthylphénoxy)méthyl]-4-méthyl-2-(1-pyrrolidinylméthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3-[(3,4-dimethylphenoxy)methyl]-4-methyl-1-(pyrrolidinylmethyl)-1,2,4-triazoline-5-thione
3-[(3,4-dimethylphenoxy)methyl]-4-methyl-1-[(pyrrolidin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
5-[(3,4-DIMETHYLPHENOXY)METHYL]-4-METHYL-2-(PYRROLIDIN-1-YLMETHYL)-1,2,4-TRIAZOLE-3-THIONE
5-[(3,4-dimethylphenoxy)methyl]-4-methyl-2-(pyrrolidin-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
MFCD01456777

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

A1854/0078055 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.6±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 96.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.14
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 9.35
    ACD/KOC (pH 7.4): 134.67
    Polar Surface Area: 63 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 270.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.3284
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8354
   Biowin2 (Non-Linear Model)     :   0.8965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9476  (months      )
   Biowin4 (Primary Survey Model) :   3.2256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2458
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1661
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.6282 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.198 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.014E+004
      Log Koc:  4.006 

 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 = 3.250 (BCF = 1779)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.406E+005  hours   (3.502E+004 days)
    Half-Life from Model Lake :  9.17E+006  hours   (3.821E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0124          0.84         1000       
   Water     7.38            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  29.8            1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement