3-Phenyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol-4-amine

Molecular FormulaC₁₇H₁₆N₄S
Average mass308.401 Da
Monoisotopic mass308.109558 Da
ChemSpider ID1508922

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

3-Phenyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]

3-Phenyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]

3-Phényl-5-{[(2E)-3-phényl-2-propén-1-yl]sulfanyl}-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]

3-Phenyl-5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-4H-1,2,4-triazol-4-amine

4H-1,2,4-Triazol-4-amine, 3-phenyl-5-[[(2E)-3-phenyl-2-propen-1-yl]thio]- [ACD/Index Name]

3-((2E)-3-phenylprop-2-enylthio)-5-phenyl-1,2,4-triazole-4-ylamine

3-phenyl-5-[(3-phenyl-2-propen-1-yl)thio]-4H-1,2,4-triazol-4-amine

3-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine

578758-70-0 [RN]

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

ZINC02374453 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	548.9±53.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	82.9±3.0 kJ/mol
Flash Point:	285.7±30.9 °C
Index of Refraction:	1.659
Molar Refractivity:	93.0±0.5 cm³
#H bond acceptors:	4
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.73
ACD/LogD (pH 5.5):	3.68
ACD/BCF (pH 5.5):	366.17
ACD/KOC (pH 5.5):	2380.50
ACD/LogD (pH 7.4):	3.68
ACD/BCF (pH 7.4):	366.21
ACD/KOC (pH 7.4):	2380.81
Polar Surface Area:	82 Å²
Polarizability:	36.9±0.5 10^-24cm³
Surface Tension:	51.8±7.0 dyne/cm
Molar Volume:	252.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-010  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  7.548
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8569
   Biowin2 (Non-Linear Model)     :   0.9027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0614
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1971
 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):  8.91E-006 Pa (6.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0057 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.6057 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.675 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.449E+006
      Log Koc:  6.389 

 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 = 2.151 (BCF = 141.6)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.766E+009  hours   (1.569E+008 days)
    Half-Life from Model Lake : 4.109E+010  hours   (1.712E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       3.8e-005        1.93         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site

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3-Phenyl-5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-4H-1,2,4-triazol-4-amine

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