ChemSpider 2D Image | 5-[(4-Methylbenzyl)sulfonyl]-1H-1,2,4-triazole | C10H11N3O2S

5-[(4-Methylbenzyl)sulfonyl]-1H-1,2,4-triazole

  • Molecular FormulaC10H11N3O2S
  • Average mass237.278 Da
  • Monoisotopic mass237.057190 Da
  • ChemSpider ID1554549

More details:

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

1H-1,2,4-Triazole, 5-[[(4-methylphenyl)methyl]sulfonyl]- [ACD/Index Name]
5-[(4-Methylbenzyl)sulfonyl]-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-[(4-Methylbenzyl)sulfonyl]-1H-1,2,4-triazole [ACD/IUPAC Name]
5-[(4-Méthylbenzyl)sulfonyl]-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
[338393-13-8] [RN]
1H-1,2,4-TRIAZOLE,5-[[(4-METHYLPHENYL)METHYL]SULFONYL]-
2-Isobutyl-5-nitrobenzonitrile [ACD/IUPAC Name]
3-((4-methylbenzyl)sulfonyl)-1H-1,2,4-triazole
3-[(4-methylphenyl)methanesulfonyl]-1H-1,2,4-triazole
3-{[(4-methylphenyl)methyl]sulfonyl}-1,2,4-triazole
More...

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

AIDS225036 [DBID]
AIDS-225036 [DBID]
Bionet2_000677 [DBID]
MFCD01568307 [DBID]
ZINC02574850 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50649
      36/37/38 Alfa Aesar H50649
      H315-H319-H335 Alfa Aesar H50649
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50649
      Warning Alfa Aesar H50649
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H50649

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

Density: 1.4±0.1 g/cm3
Boiling Point: 479.3±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.7±29.6 °C
Index of Refraction: 1.599
Molar Refractivity: 59.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.71
ACD/KOC (pH 5.5): 100.91
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.14
Polar Surface Area: 84 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 173.0±3.0 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.44E-006 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):  179.8
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6893
   Biowin2 (Non-Linear Model)     :   0.5539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0331
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0202
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  0.0692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6441 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4549
      Log Koc:  3.658 

 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 = 1.274 (BCF = 18.78)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.863E+007  hours   (1.193E+006 days)
    Half-Life from Model Lake : 3.123E+008  hours   (1.301E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00037         18.8         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement