ChemSpider 2D Image | 5-[2-Chloro-4-(methylsulfonyl)phenyl]-1-(4-methoxyphenyl)-1H-tetrazole | C15H13ClN4O3S

5-[2-Chloro-4-(methylsulfonyl)phenyl]-1-(4-methoxyphenyl)-1H-tetrazole

  • Molecular FormulaC15H13ClN4O3S
  • Average mass364.807 Da
  • Monoisotopic mass364.039673 Da
  • ChemSpider ID1228920

More details:

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

1H-Tetrazole, 5-[2-chloro-4-(methylsulfonyl)phenyl]-1-(4-methoxyphenyl)- [ACD/Index Name]
5-[2-Chlor-4-(methylsulfonyl)phenyl]-1-(4-methoxyphenyl)-1H-tetrazol [German] [ACD/IUPAC Name]
5-[2-Chloro-4-(methylsulfonyl)phenyl]-1-(4-methoxyphenyl)-1H-tetrazole [ACD/IUPAC Name]
5-[2-Chloro-4-(méthylsulfonyl)phényl]-1-(4-méthoxyphényl)-1H-tétrazole [French] [ACD/IUPAC Name]
3-chloro-4-[1-(4-methoxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]phenyl methyl sulfone
400089-26-1 [RN]
5-(2-chloro-4-methanesulfonylphenyl)-1-(4-methoxyphenyl)-1,2,3,4-tetrazole
5-(2-chloro-4-methanesulfonylphenyl)-1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole
5-[2-chloro-4-(methylsulfonyl)phenyl]-1-(4-methoxyphenyl)-1H-1,2,3,4-tetraazole
MFCD00665616 [MDL number]

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

ZINC01402910 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 602.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 317.9±34.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.06
    ACD/KOC (pH 5.5): 462.03
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.06
    ACD/KOC (pH 7.4): 462.04
    Polar Surface Area: 95 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 247.8±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-011  (Modified Grain method)
    Subcooled liquid VP: 9E-009 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):  438.6
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  667.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.792E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5234
   Biowin2 (Non-Linear Model)     :   0.1258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.2332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1134
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2153
 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):  1.2E-006 Pa (9E-009 mm Hg)
  Log Koa (Koawin est  ): 14.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  60.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5923 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.111E+005
      Log Koc:  5.046 

 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 = 0.256 (BCF = 1.803)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.464E+011  hours   (2.693E+010 days)
    Half-Life from Model Lake : 7.052E+012  hours   (2.938E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.51e-006       14.6         1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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