ChemSpider 2D Image | 5-(4-tert-Butylphenyl)-4-(3-methoxypropyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C16H23N3OS

5-(4-tert-Butylphenyl)-4-(3-methoxypropyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID2024702

More details:






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

3H-1,2,4-Triazole-3-thione, 5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-4-(3-methoxypropyl)- [ACD/Index Name]
4-(3-Methoxypropyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(3-Methoxypropyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(3-Méthoxypropyl)-5-[4-(2-méthyl-2-propanyl)phényl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(4-tert-Butylphenyl)-4-(3-methoxypropyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
175334-68-6 [RN]
3-(4-(tert-Butyl)phenyl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5(4H)-thione
3-[4-(TERT-BUTYL)PHENYL]-4-(3-METHOXYPROPYL)-4,5-DIHYDRO-1H-[1,2,4]TRIAZOLE-5-THIONE
3-[4-(TERT-BUTYL)PHENYL]-4-(3-METHOXYPROPYL)-4,5-DIHYDRO-1H-1,2,4-TRIAZOLE-5-THIONE
3H-1,2,4-Triazole-3-thione,5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-4-(3-methoxypropyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0082851 [DBID]
Maybridge1_008427 [DBID]
ZINC02510205 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 387.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 188.0±30.7 °C
Index of Refraction: 1.578
Molar Refractivity: 89.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.88
ACD/KOC (pH 5.5): 1207.21
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 127.65
ACD/KOC (pH 7.4): 1086.10
Polar Surface Area: 69 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 270.5±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.68E-008 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):  0.8234
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.515E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -6.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2810
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2492  (months      )
   Biowin4 (Primary Survey Model) :   3.4493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1819
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9453
 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):  1.16E-005 Pa (8.68E-008 mm Hg)
  Log Koa (Koawin est  ): 11.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.1976 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1954
      Log Koc:  3.291 

 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 = 3.034 (BCF = 1082)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.516E+005  hours   (1.465E+004 days)
    Half-Life from Model Lake : 3.836E+006  hours   (1.598E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0285          1.63         1000       
   Water     9.2             1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  20.2            1.3e+004     0          
     Persistence Time: 2.25e+003 hr




                    

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