4-(4-Allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-(3-methylbutoxy)butan-2-ol

Molecular FormulaC₁₄H₂₅N₃O₂S
Average mass299.432 Da
Monoisotopic mass299.166748 Da
ChemSpider ID2395539

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Names and Synonyms
Database ID(s)

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-[3-hydroxy-4-(3-methylbutoxy)butyl]-4-(2-propen-1-yl)- [ACD/Index Name]

4-(4-Allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-(3-methylbutoxy)butan-2-ol

4-Allyl-5-[3-hydroxy-4-(3-methylbutoxy)butyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]

4-Allyl-5-[3-hydroxy-4-(3-methylbutoxy)butyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]

4-Allyl-5-[3-hydroxy-4-(3-méthylbutoxy)butyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]

4H-1,2,4-Triazole-3-propanol, 5-mercapto-α-[(3-methylbutoxy)methyl]-4-(2-propen-1-yl)-

1-(3-METHYLBUTOXY)-4-(4-PROP-2-ENYL-5-SULFANYL-1,2,4-TRIAZOL-3-YL)BUTAN-2-OL

1-(3-methylbutoxy)-4-[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]butan-2-ol

3-[3-hydroxy-4-(3-methylbutoxy)butyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

327170-25-2 [RN]

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

BAS 02789502 [DBID]

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

Gas Chromatography
- Retention Index (Kovats):
  
  2294 (estimated with error: 89) NIST Spectra mainlib_275112

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

Density:	1.2±0.1 g/cm³
Boiling Point:	401.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	75.4±6.0 kJ/mol
Flash Point:	196.4±31.5 °C
Index of Refraction:	1.557
Molar Refractivity:	83.6±0.5 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	1.22
ACD/LogD (pH 5.5):	1.60
ACD/BCF (pH 5.5):	9.71
ACD/KOC (pH 5.5):	177.06
ACD/LogD (pH 7.4):	1.59
ACD/BCF (pH 7.4):	9.45
ACD/KOC (pH 7.4):	172.31
Polar Surface Area:	89 Å²
Polarizability:	33.1±0.5 10^-24cm³
Surface Tension:	38.1±7.0 dyne/cm
Molar Volume:	259.6±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 8.2E-010 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):  15.05
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.853E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -9.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.2966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3251
   Biowin6 (MITI Non-Linear Model):   0.1378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4118
 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):  1.09E-007 Pa (8.2E-010 mm Hg)
  Log Koa (Koawin est  ): 13.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  4.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.9821 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.67
      Log Koc:  1.564 

 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 = 1.928 (BCF = 84.74)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.761E+008  hours   (1.15E+007 days)
    Half-Life from Model Lake : 3.012E+009  hours   (1.255E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0222          1.23         1000       
   Water     14.4            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.844           8.1e+003     0          
     Persistence Time: 1.41e+003 hr

Click to predict properties on the Chemicalize site

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4-(4-Allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-(3-methylbutoxy)butan-2-ol

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