ChemSpider 2D Image | 1-butoxy-4-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)butan-2-ol | C16H23N3O2S

1-butoxy-4-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)butan-2-ol

  • Molecular FormulaC16H23N3O2S
  • Average mass321.438 Da
  • Monoisotopic mass321.151093 Da
  • ChemSpider ID2146695

More details:

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

1-butoxy-4-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)butan-2-ol
3H-1,2,4-Triazole-3-thione, 5-(4-butoxy-3-hydroxybutyl)-2,4-dihydro-4-phenyl- [ACD/Index Name]
5-(4-Butoxy-3-hydroxybutyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(4-Butoxy-3-hydroxybutyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(4-Butoxy-3-hydroxybutyl)-4-phényl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
1-Butoxy-4-(5-mercapto-4-phenyl-4H-[1,2,4]triazol-3-yl)-butan-2-ol
1-butoxy-4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)-2-butanol
3-(4-butoxy-3-hydroxybutyl)-4-phenyl-1H-1,2,4-triazole-5-thione
301353-18-4 [RN]
5-(4-Butoxy-3-hydroxy-butyl)-4-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione

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

BAS 00333913 [DBID]
BIM-0013782.P001 [DBID]
CBMicro_013811 [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: 450.5±55.0 °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: 226.3±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 14.07
    ACD/KOC (pH 5.5): 208.46
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.22
    Polar Surface Area: 89 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 265.0±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-013  (Modified Grain method)
    Subcooled liquid VP: 3.32E-011 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):  2.025
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.117E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -9.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9063  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3324
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5225
 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):  4.43E-009 Pa (3.32E-011 mm Hg)
  Log Koa (Koawin est  ): 13.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  678 
       Octanol/air (Koa) model:  23.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.1460 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.53
      Log Koc:  1.538 

 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 = 1.947 (BCF = 88.49)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+008  hours   (8.872E+006 days)
    Half-Life from Model Lake : 2.323E+009  hours   (9.678E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0936          1.06         1000       
   Water     22.4            360          1000       
   Soil      72.3            720          1000       
   Sediment  5.26            3.24e+003    0          
     Persistence Time: 504 hr

    Click to predict properties on the Chemicalize site


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