ChemSpider 2D Image | 3-[5-{[(1-Butyl-1H-tetrazol-5-yl)methyl]sulfanyl}-4-(2-isopropylphenyl)-4H-1,2,4-triazol-3-yl]pyridine | C22H26N8S

3-[5-{[(1-Butyl-1H-tetrazol-5-yl)methyl]sulfanyl}-4-(2-isopropylphenyl)-4H-1,2,4-triazol-3-yl]pyridine

  • Molecular FormulaC22H26N8S
  • Average mass434.560 Da
  • Monoisotopic mass434.200104 Da
  • ChemSpider ID11041144

More details:

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

3-[5-{[(1-Butyl-1H-tetrazol-5-yl)methyl]sulfanyl}-4-(2-isopropylphenyl)-4H-1,2,4-triazol-3-yl]pyridin [German] [ACD/IUPAC Name]
3-[5-{[(1-Butyl-1H-tetrazol-5-yl)methyl]sulfanyl}-4-(2-isopropylphenyl)-4H-1,2,4-triazol-3-yl]pyridine [ACD/IUPAC Name]
3-[5-{[(1-Butyl-1H-tétrazol-5-yl)méthyl]sulfanyl}-4-(2-isopropylphényl)-4H-1,2,4-triazol-3-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[5-[[(1-butyl-1H-tetrazol-5-yl)methyl]thio]-4-[2-(1-methylethyl)phenyl]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.3±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 127.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 649.22
ACD/KOC (pH 5.5): 3586.10
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 649.70
ACD/KOC (pH 7.4): 3588.72
Polar Surface Area: 113 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 334.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.3739
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.108E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -15.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5492
   Biowin2 (Non-Linear Model)     :   0.0848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4644
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1465
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 19.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  8.85E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5052 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.936 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    :  9.95E+007
      Log Koc:  7.998 

 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 = 2.634 (BCF = 430.5)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.417E+013  hours   (3.507E+012 days)
    Half-Life from Model Lake : 9.183E+014  hours   (3.826E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       9.14e-007       13.9         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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