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Search term: MF = 'C_{15}H_{22}N_{4}S'
ChemSpider 2D Image | 3-(Heptylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amine | C15H22N4S

3-(Heptylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC15H22N4S
  • Average mass290.427 Da
  • Monoisotopic mass290.156525 Da
  • ChemSpider ID12252530

More details:

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

3-(Heptylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-(Heptylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-(Heptylsulfanyl)-5-phényl-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-(heptylthio)-5-phenyl- [ACD/Index Name]
3-(heptylthio)-5-phenyl-4H-1,2,4-triazol-4-amine
3-heptylsulfanyl-5-phenyl-1,2,4-triazol-4-amine
3-heptylthio-5-phenyl-1,2,4-triazole-4-ylamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.7±24.0 °C
Index of Refraction: 1.613
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1759.24
ACD/KOC (pH 5.5): 7321.13
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1759.58
ACD/KOC (pH 7.4): 7322.52
Polar Surface Area: 82 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 247.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  3.801
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8458
   Biowin2 (Non-Linear Model)     :   0.9260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8777  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1861
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3358
 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):  9.57E-005 Pa (7.18E-007 mm Hg)
  Log Koa (Koawin est  ): 13.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  3.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4164 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.046E+005
      Log Koc:  5.848 

 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 = 2.514 (BCF = 326.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.928E+007  hours   (1.637E+006 days)
    Half-Life from Model Lake : 4.285E+008  hours   (1.786E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00109         13.2         1000       
   Water     15.4            360          1000       
   Soil      81.7            720          1000       
   Sediment  2.85            3.24e+003    0          
     Persistence Time: 803 hr

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