ChemSpider 2D Image | Methyl [(4-allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate | C14H21N3O2S

Methyl [(4-allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

  • Molecular FormulaC14H21N3O2S
  • Average mass295.400 Da
  • Monoisotopic mass295.135437 Da
  • ChemSpider ID4968990

More details:

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

[(4-Allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-cyclohexyl-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl [(4-allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
methyl {[5-cyclohexyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
Methyl-[(4-allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
(4-Allyl-5-cyclohexyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
methyl [(4-allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl)thio]acetate
methyl 2-((4-allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl)thio)acetate
methyl 2-(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-ylthio)acetate
MFCD07033585

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

ZINC06726094 [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: 452.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.3±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.37
    ACD/KOC (pH 5.5): 1216.69
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.40
    ACD/KOC (pH 7.4): 1216.90
    Polar Surface Area: 82 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 237.8±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  3.87
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -6.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8358
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3837
   Biowin6 (MITI Non-Linear Model):   0.2410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0783
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 10.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8103 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.183E+004
      Log Koc:  4.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.481 (BCF = 302.8)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+005  hours   (7035 days)
    Half-Life from Model Lake : 1.842E+006  hours   (7.675E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0368          5.03         1000       
   Water     11.8            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  3.78            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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