ChemSpider 2D Image | 4-{5-[(3-Fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylaniline | C18H19FN4S

4-{5-[(3-Fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylaniline

  • Molecular FormulaC18H19FN4S
  • Average mass342.434 Da
  • Monoisotopic mass342.131439 Da
  • ChemSpider ID13048037

More details:

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

4-{5-[(3-Fluorbenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{5-[(3-Fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{5-[(3-Fluorobenzyl)sulfanyl]-4-méthyl-4H-1,2,4-triazol-3-yl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[5-[[(3-fluorophenyl)methyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethyl- [ACD/Index Name]
(4-{5-[(3-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}phenyl)dimethylamine
(4-{5-[(3-fluorophenyl)methylthio]-4-methyl(1,2,4-triazol-3-yl)}phenyl)dimethylamine
{4-[5-(3-Fluoro-benzylsulfanyl)-4-methyl-4H-[1,2,4]triazol-3-yl]-phenyl}-dimethyl-amine
MFCD06756421

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.3±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1231.07
ACD/KOC (pH 5.5): 5666.64
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1234.03
ACD/KOC (pH 7.4): 5680.22
Polar Surface Area: 59 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 282.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2.98E-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):  0.572
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4307
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7807  (months      )
   Biowin4 (Primary Survey Model) :   3.0791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3628
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2483
 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):  3.97E-005 Pa (2.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0755 
       Octanol/air (Koa) model:  3.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.9508 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.432E+005
      Log Koc:  5.735 

 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 = 2.979 (BCF = 952.6)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.94E+006  hours   (4.142E+005 days)
    Half-Life from Model Lake : 1.084E+008  hours   (4.518E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00203         1.22         1000       
   Water     7.18            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.4            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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