ChemSpider 2D Image | 3-(2-(isopropyl)anilino)-5-(thiophen-2-ylmethylthio)-1,2,4-triazole | C16H18N4S2

3-(2-(isopropyl)anilino)-5-(thiophen-2-ylmethylthio)-1,2,4-triazole

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID17286392

More details:

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

3-(2-(isopropyl)anilino)-5-(thiophen-2-ylmethylthio)-1,2,4-triazole
4H-1,2,4-Triazol-3-amine, N-[2-(1-methylethyl)phenyl]-5-[(2-thienylmethyl)thio]- [ACD/Index Name]
N-(2-Isopropylphenyl)-3-[(2-thienylmethyl)sulfanyl]-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
N-(2-Isopropylphenyl)-3-[(2-thienylmethyl)sulfanyl]-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
N-(2-Isopropylphényl)-3-[(2-thiénylméthyl)sulfanyl]-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
N-(2-Isopropylphenyl)-3-[(2-Thienylmethyl)thio]-1h-1,2,4-Triazol-5-Amine
N-[2-(propan-2-yl)phenyl]-5-[(thiophen-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
I96
N-(2-isopropylphenyl)-5-(thiophen-2-ylmethylthio)-4H-1,2,4-triazol-3-amine
SB-587094

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.3±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 992.29
ACD/KOC (pH 5.5): 4857.88
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 975.77
ACD/KOC (pH 7.4): 4776.97
Polar Surface Area: 107 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 252.5±5.0 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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.1281
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.995E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -10.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4111
   Biowin2 (Non-Linear Model)     :   0.0468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4358
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3576
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 16.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  3.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.5598 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.521E+005
      Log Koc:  5.547 

 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 = 3.629 (BCF = 4260)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+009  hours   (5.985E+007 days)
    Half-Life from Model Lake : 1.567E+010  hours   (6.529E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.000166        1.22         1000       
   Water     4.84            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  38.7            8.1e+003     0          
     Persistence Time: 2.9e+003 hr

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