ChemSpider 2D Image | 3-Cyclopropyl-4-isopropyl-5-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazole | C16H21N3S

3-Cyclopropyl-4-isopropyl-5-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazole

  • Molecular FormulaC16H21N3S
  • Average mass287.423 Da
  • Monoisotopic mass287.145630 Da
  • ChemSpider ID4971202

More details:

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

3-Cyclopropyl-4-isopropyl-5-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-Cyclopropyl-4-isopropyl-5-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazole [ACD/IUPAC Name]
3-Cyclopropyl-4-isopropyl-5-[(4-méthylbenzyl)sulfanyl]-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-cyclopropyl-5-[(4-methylbenzyl)sulfanyl]-4-(propan-2-yl)-4H-1,2,4-triazole
4H-1,2,4-Triazole, 3-cyclopropyl-4-(1-methylethyl)-5-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
3-Cyclopropyl-4-isopropyl-5-(4-methyl-benzylsulfanyl)-4H-[1,2,4]triazole
3-cyclopropyl-4-isopropyl-5-[(4-methylbenzyl)thio]-4H-1,2,4-triazole
3-cyclopropyl-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
5-cyclopropyl-4-(methylethyl)-3-[(4-methylphenyl)methylthio]-1,2,4-triazole
888652-70-8 [RN]
More...

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

ZINC06731152 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.7±29.6 °C
    Index of Refraction: 1.646
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 656.57
    ACD/KOC (pH 5.5): 3615.05
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 657.07
    ACD/KOC (pH 7.4): 3617.80
    Polar Surface Area: 56 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 236.8±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-005 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):  0.3313
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.416E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7200
   Biowin2 (Non-Linear Model)     :   0.5204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1445
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5711
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 10.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1125 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.667E+005
      Log Koc:  5.753 

 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 = 3.485 (BCF = 3057)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7757  hours   (323.2 days)
    Half-Life from Model Lake : 8.476E+004  hours   (3532 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.216           15.9         1000       
   Water     7.04            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  40.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement