ChemSpider 2D Image | 4-Phenyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C16H13F3N4S

4-Phenyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC16H13F3N4S
  • Average mass350.361 Da
  • Monoisotopic mass350.081299 Da
  • ChemSpider ID971246

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-phenyl-5-[[[3-(trifluoromethyl)phenyl]amino]methyl]- [ACD/Index Name]
4-Phenyl-5-({[3-(trifluormethyl)phenyl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Phenyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Phényl-5-({[3-(trifluorométhyl)phényl]amino}méthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-Phenyl-5-[(3-trifluoromethyl-phenylamino)-methyl]-4H-[1,2,4]triazole-3-thiol
4-PHENYL-5-[[3-(TRIFLUOROMETHYL)ANILINO]METHYL]-1,2,4-TRIAZOLE-3-THIOL
4-phenyl-5-{[3-(trifluoromethyl)anilino]methyl}-4H-1,2,4-triazole-3-thiol

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

AG-690/40698045 [DBID]
ASN 02070018 [DBID]
ZINC00886609 [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: 448.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.8±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 61.69
ACD/KOC (pH 5.5): 553.28
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 24.71
Polar Surface Area: 72 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 252.3±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.1529
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.824E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1648
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1857
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6243
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 12.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.6942 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.847E+004
      Log Koc:  4.585 

 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 = 3.452 (BCF = 2834)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+006  hours   (4.391E+004 days)
    Half-Life from Model Lake :  1.15E+007  hours   (4.79E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00903         1.57         1000       
   Water     2.98            4.32e+003    1000       
   Soil      63.9            8.64e+003    1000       
   Sediment  33.1            3.89e+004    0          
     Persistence Time: 7.18e+003 hr

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